<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-30T12:02:25.000</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="1.05278337"
                        xFract="0.13478037"
                        y3="0.61905165"
                        yFract="0.13802343"
                        z3="5.35137573"
                        zFract="0.24824347"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34873018"
                        xFract="0.13296794"
                        y3="2.89126085"
                        yFract="0.644634"
                        z3="5.52974991"
                        zFract="0.24911943"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65780552"
                        xFract="0.63828981"
                        y3="0.6201056"
                        yFract="0.13825842"
                        z3="5.50658095"
                        zFract="0.24804275"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93111962"
                        xFract="0.63919768"
                        y3="2.82842396"
                        yFract="0.63062392"
                        z3="5.74000139"
                        zFract="0.25168613"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23327448"
                        xFract="0.28072587"
                        y3="1.35987726"
                        yFract="0.30319752"
                        z3="7.45045402"
                        zFract="0.34257057"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.534518"
                        xFract="0.29345444"
                        y3="3.51037999"
                        yFract="0.78267248"
                        z3="7.84966386"
                        zFract="0.35404682"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80644292"
                        xFract="0.79261787"
                        y3="1.23000635"
                        yFract="0.27424157"
                        z3="7.82388122"
                        zFract="0.3529695"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.06514615"
                        xFract="0.78259803"
                        y3="3.51128383"
                        yFract="0.782874"
                        z3="7.99038401"
                        zFract="0.35337805"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="4.66278366"
                        xFract="0.65617063"
                        y3="2.2085004"
                        yFract="0.49240609"
                        z3="9.89888276"
                        zFract="0.44958531"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.33028514"
                        xFract="0.96360122"
                        y3="4.08380025"
                        yFract="0.91052196"
                        z3="8.91489616"
                        zFract="0.39236168"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.18063353"
                        xFract="0.4206794"
                        y3="0.00810753"
                        yFract="0.00180765"
                        z3="8.32653649"
                        zFract="0.386287"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.73028515"
                        xFract="0.44983943"
                        y3="4.18380026"
                        yFract="0.93281791"
                        z3="8.91489616"
                        zFract="0.399697"/>
               </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 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" 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="1.05278337"
                        xFract="0.13478037"
                        y3="0.61905165"
                        yFract="0.13802343"
                        z3="5.35137573"
                        zFract="0.24824347"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34873018"
                        xFract="0.13296794"
                        y3="2.89126085"
                        yFract="0.644634"
                        z3="5.52974991"
                        zFract="0.24911943"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65780552"
                        xFract="0.63828981"
                        y3="0.6201056"
                        yFract="0.13825842"
                        z3="5.50658095"
                        zFract="0.24804275"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93111962"
                        xFract="0.63919768"
                        y3="2.82842396"
                        yFract="0.63062392"
                        z3="5.74000139"
                        zFract="0.25168613"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23327448"
                        xFract="0.28072587"
                        y3="1.35987726"
                        yFract="0.30319752"
                        z3="7.45045402"
                        zFract="0.34257057"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.534518"
                        xFract="0.29345444"
                        y3="3.51037999"
                        yFract="0.78267248"
                        z3="7.84966386"
                        zFract="0.35404682"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80644292"
                        xFract="0.79261787"
                        y3="1.23000635"
                        yFract="0.27424157"
                        z3="7.82388122"
                        zFract="0.3529695"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.06514615"
                        xFract="0.78259803"
                        y3="3.51128383"
                        yFract="0.782874"
                        z3="7.99038401"
                        zFract="0.35337805"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="4.66278366"
                        xFract="0.65617063"
                        y3="2.2085004"
                        yFract="0.49240609"
                        z3="9.89888276"
                        zFract="0.44958531"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.33028514"
                        xFract="0.96360122"
                        y3="4.08380025"
                        yFract="0.91052196"
                        z3="8.91489616"
                        zFract="0.39236168"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.18063353"
                        xFract="0.4206794"
                        y3="0.00810753"
                        yFract="0.00180765"
                        z3="8.32653649"
                        zFract="0.386287"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.73028514"
                        xFract="0.44983943"
                        y3="4.18380025"
                        yFract="0.93281791"
                        z3="8.91489616"
                        zFract="0.399697"/>
               </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 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" 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>
                     <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="1.05278"
                           xFract="0.1347799"
                           y3="0.61905"
                           yFract="0.13802306"
                           z3="5.35138"
                           zFract="0.24824368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34873"
                           xFract="0.132968"
                           y3="2.89126"
                           yFract="0.64463381"
                           z3="5.52975"
                           zFract="0.24911944"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65781"
                           xFract="0.63829019"
                           y3="0.62011"
                           yFract="0.1382594"
                           z3="5.50658"
                           zFract="0.24804268"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93112"
                           xFract="0.63919819"
                           y3="2.82842"
                           yFract="0.63062304"
                           z3="5.7400"
                           zFract="0.25168607"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23327"
                           xFract="0.2807247"
                           y3="1.35988"
                           yFract="0.30319813"
                           z3="7.45045"
                           zFract="0.34257039"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53452"
                           xFract="0.29345483"
                           y3="3.51038"
                           yFract="0.78267248"
                           z3="7.84966"
                           zFract="0.35404663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80644"
                           xFract="0.7926169"
                           y3="1.23001"
                           yFract="0.27424238"
                           z3="7.82388"
                           zFract="0.35296944"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06515"
                           xFract="0.7825992"
                           y3="3.51128"
                           yFract="0.78287314"
                           z3="7.99038"
                           zFract="0.35337786"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66278"
                           xFract="0.65616997"
                           y3="2.2085"
                           yFract="0.492406"
                           z3="9.89888"
                           zFract="0.44958519"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33029"
                           xFract="0.96360219"
                           y3="4.0838"
                           yFract="0.9105219"
                           z3="8.9149"
                           zFract="0.39236185"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18063"
                           xFract="0.42067844"
                           y3="0.00811"
                           yFract="0.0018082"
                           z3="8.32654"
                           zFract="0.38628717"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.73029"
                           xFract="0.4498404"
                           y3="4.1838"
                           yFract="0.93281785"
                           z3="8.9149"
                           zFract="0.39969717"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" 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="1.05339"
                           xFract="0.13493226"
                           y3="0.61874"
                           yFract="0.13795395"
                           z3="5.35193"
                           zFract="0.24826837"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34875"
                           xFract="0.1330585"
                           y3="2.89048"
                           yFract="0.6444599"
                           z3="5.52992"
                           zFract="0.2491287"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65711"
                           xFract="0.6381904"
                           y3="0.61979"
                           yFract="0.13818805"
                           z3="5.50712"
                           zFract="0.2480707"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93108"
                           xFract="0.6391005"
                           y3="2.82923"
                           yFract="0.63080364"
                           z3="5.74099"
                           zFract="0.25173151"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23398"
                           xFract="0.27931487"
                           y3="1.37381"
                           yFract="0.30630396"
                           z3="7.43919"
                           zFract="0.34201417"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52085"
                           xFract="0.291856"
                           y3="3.50098"
                           yFract="0.78057666"
                           z3="7.83734"
                           zFract="0.35352089"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80656"
                           xFract="0.79249239"
                           y3="1.23134"
                           yFract="0.27453892"
                           z3="7.8210"
                           zFract="0.35283109"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07978"
                           xFract="0.78644382"
                           y3="3.50213"
                           yFract="0.78083307"
                           z3="7.98001"
                           zFract="0.35286198"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66245"
                           xFract="0.65654264"
                           y3="2.20457"
                           yFract="0.49152977"
                           z3="9.90401"
                           zFract="0.44983458"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33022"
                           xFract="0.96350536"
                           y3="4.08455"
                           yFract="0.91068912"
                           z3="8.91586"
                           zFract="0.39240606"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21016"
                           xFract="0.38760785"
                           y3="0.35728"
                           yFract="0.07965896"
                           z3="8.03447"
                           zFract="0.37184783"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69949"
                           xFract="0.48188469"
                           y3="3.84166"
                           yFract="0.8565345"
                           z3="9.2350"
                           zFract="0.41545004"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.05333"
                           xFract="0.13491844"
                           y3="0.61876"
                           yFract="0.1379584"
                           z3="5.35188"
                           zFract="0.24826616"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34874"
                           xFract="0.13304879"
                           y3="2.89055"
                           yFract="0.64447551"
                           z3="5.52991"
                           zFract="0.24912814"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65718"
                           xFract="0.6382006"
                           y3="0.61982"
                           yFract="0.13819474"
                           z3="5.50707"
                           zFract="0.24806809"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93108"
                           xFract="0.63910939"
                           y3="2.82915"
                           yFract="0.6307858"
                           z3="5.7409"
                           zFract="0.2517274"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23392"
                           xFract="0.27944432"
                           y3="1.37254"
                           yFract="0.3060208"
                           z3="7.44022"
                           zFract="0.34206503"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5221"
                           xFract="0.29200215"
                           y3="3.50184"
                           yFract="0.78076841"
                           z3="7.83846"
                           zFract="0.35356866"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80655"
                           xFract="0.79250489"
                           y3="1.23121"
                           yFract="0.27450994"
                           z3="7.82127"
                           zFract="0.35284406"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07844"
                           xFract="0.78609258"
                           y3="3.50296"
                           yFract="0.78101812"
                           z3="7.98096"
                           zFract="0.35290925"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66248"
                           xFract="0.65650846"
                           y3="2.20493"
                           yFract="0.49161003"
                           z3="9.90354"
                           zFract="0.44981174"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33023"
                           xFract="0.96351507"
                           y3="4.08448"
                           yFract="0.91067352"
                           z3="8.91578"
                           zFract="0.39240238"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20746"
                           xFract="0.39062875"
                           y3="0.32538"
                           yFract="0.07254655"
                           z3="8.06116"
                           zFract="0.37316732"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7023"
                           xFract="0.47895614"
                           y3="3.87292"
                           yFract="0.86350421"
                           z3="9.20575"
                           zFract="0.4140106"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.05329"
                           xFract="0.13490738"
                           y3="0.61879"
                           yFract="0.13796509"
                           z3="5.35184"
                           zFract="0.24826434"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34874"
                           xFract="0.13304212"
                           y3="2.89061"
                           yFract="0.64448889"
                           z3="5.5299"
                           zFract="0.24912757"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65723"
                           xFract="0.63820804"
                           y3="0.61984"
                           yFract="0.1381992"
                           z3="5.50703"
                           zFract="0.24806603"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93109"
                           xFract="0.63911687"
                           y3="2.8291"
                           yFract="0.63077465"
                           z3="5.74083"
                           zFract="0.25172415"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23387"
                           xFract="0.2795446"
                           y3="1.37155"
                           yFract="0.30580007"
                           z3="7.44102"
                           zFract="0.34210455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52307"
                           xFract="0.29211638"
                           y3="3.5025"
                           yFract="0.78091556"
                           z3="7.83934"
                           zFract="0.35360625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80654"
                           xFract="0.79251295"
                           y3="1.23112"
                           yFract="0.27448987"
                           z3="7.82147"
                           zFract="0.35285367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07741"
                           xFract="0.78582126"
                           y3="3.50361"
                           yFract="0.78116305"
                           z3="7.9817"
                           zFract="0.35294603"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6625"
                           xFract="0.65648123"
                           y3="2.20521"
                           yFract="0.49167246"
                           z3="9.90318"
                           zFract="0.44979424"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33023"
                           xFract="0.96352173"
                           y3="4.08442"
                           yFract="0.91066014"
                           z3="8.91571"
                           zFract="0.39239918"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20537"
                           xFract="0.39297348"
                           y3="0.30063"
                           yFract="0.06702831"
                           z3="8.08186"
                           zFract="0.37419068"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70448"
                           xFract="0.47668434"
                           y3="3.89717"
                           yFract="0.86891098"
                           z3="9.18306"
                           zFract="0.41289398"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.05304"
                           xFract="0.1348446"
                           y3="0.61892"
                           yFract="0.13799408"
                           z3="5.35161"
                           zFract="0.248254"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34874"
                           xFract="0.13300547"
                           y3="2.89094"
                           yFract="0.64456246"
                           z3="5.52982"
                           zFract="0.24912324"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65752"
                           xFract="0.63824967"
                           y3="0.61997"
                           yFract="0.13822819"
                           z3="5.50681"
                           zFract="0.2480546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.63915657"
                           y3="2.82876"
                           yFract="0.63069884"
                           z3="5.74042"
                           zFract="0.25170536"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23357"
                           xFract="0.28013521"
                           y3="1.36571"
                           yFract="0.30449798"
                           z3="7.44574"
                           zFract="0.34233771"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52879"
                           xFract="0.29278464"
                           y3="3.50644"
                           yFract="0.78179402"
                           z3="7.8445"
                           zFract="0.35382645"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80649"
                           xFract="0.79256548"
                           y3="1.23056"
                           yFract="0.27436501"
                           z3="7.82268"
                           zFract="0.3529118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07128"
                           xFract="0.78420968"
                           y3="3.50745"
                           yFract="0.78201921"
                           z3="7.98604"
                           zFract="0.35316194"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66264"
                           xFract="0.65632504"
                           y3="2.20686"
                           yFract="0.49204035"
                           z3="9.90103"
                           zFract="0.44968971"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33026"
                           xFract="0.96356196"
                           y3="4.08411"
                           yFract="0.91059102"
                           z3="8.9153"
                           zFract="0.39238028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1930"
                           xFract="0.40682596"
                           y3="0.15437"
                           yFract="0.03441825"
                           z3="8.2042"
                           zFract="0.38023893"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71738"
                           xFract="0.46326196"
                           y3="4.04048"
                           yFract="0.9008633"
                           z3="9.04898"
                           zFract="0.4062956"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" 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="1.05305"
                           xFract="0.13484765"
                           y3="0.61891"
                           yFract="0.13799185"
                           z3="5.35162"
                           zFract="0.24825445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34874"
                           xFract="0.13300769"
                           y3="2.89092"
                           yFract="0.64455801"
                           z3="5.52983"
                           zFract="0.24912375"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6575"
                           xFract="0.63824581"
                           y3="0.61997"
                           yFract="0.13822819"
                           z3="5.50682"
                           zFract="0.24805513"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.63915434"
                           y3="2.82878"
                           yFract="0.6307033"
                           z3="5.74044"
                           zFract="0.25170627"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23359"
                           xFract="0.28010242"
                           y3="1.36604"
                           yFract="0.30457156"
                           z3="7.44547"
                           zFract="0.34232437"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52847"
                           xFract="0.2927472"
                           y3="3.50622"
                           yFract="0.78174497"
                           z3="7.84421"
                           zFract="0.35381407"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8065"
                           xFract="0.79256408"
                           y3="1.23059"
                           yFract="0.2743717"
                           z3="7.82261"
                           zFract="0.35290842"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07162"
                           xFract="0.78429984"
                           y3="3.50723"
                           yFract="0.78197016"
                           z3="7.9858"
                           zFract="0.35315001"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66264"
                           xFract="0.65633615"
                           y3="2.20676"
                           yFract="0.49201805"
                           z3="9.90115"
                           zFract="0.44969553"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33026"
                           xFract="0.96355974"
                           y3="4.08413"
                           yFract="0.91059548"
                           z3="8.91532"
                           zFract="0.39238119"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1937"
                           xFract="0.40604947"
                           y3="0.16258"
                           yFract="0.03624875"
                           z3="8.19732"
                           zFract="0.37989881"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71666"
                           xFract="0.46401681"
                           y3="4.03243"
                           yFract="0.89906848"
                           z3="9.05651"
                           zFract="0.40666616"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" 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="1.05304"
                           xFract="0.1348446"
                           y3="0.61892"
                           yFract="0.13799408"
                           z3="5.35162"
                           zFract="0.24825447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34874"
                           xFract="0.13300658"
                           y3="2.89093"
                           yFract="0.64456023"
                           z3="5.52982"
                           zFract="0.24912326"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65751"
                           xFract="0.63824774"
                           y3="0.61997"
                           yFract="0.13822819"
                           z3="5.50681"
                           zFract="0.24805463"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.63915546"
                           y3="2.82877"
                           yFract="0.63070107"
                           z3="5.74043"
                           zFract="0.25170582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23358"
                           xFract="0.28011937"
                           y3="1.36587"
                           yFract="0.30453366"
                           z3="7.44561"
                           zFract="0.34233129"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52864"
                           xFract="0.29276674"
                           y3="3.50634"
                           yFract="0.78177173"
                           z3="7.84436"
                           zFract="0.35382045"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80649"
                           xFract="0.79256326"
                           y3="1.23058"
                           yFract="0.27436947"
                           z3="7.82264"
                           zFract="0.35290988"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07144"
                           xFract="0.78425283"
                           y3="3.50734"
                           yFract="0.78199468"
                           z3="7.98592"
                           zFract="0.353156"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66264"
                           xFract="0.6563306"
                           y3="2.20681"
                           yFract="0.4920292"
                           z3="9.90109"
                           zFract="0.44969262"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33026"
                           xFract="0.96356085"
                           y3="4.08412"
                           yFract="0.91059325"
                           z3="8.91531"
                           zFract="0.39238073"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19333"
                           xFract="0.40645218"
                           y3="0.15831"
                           yFract="0.03529671"
                           z3="8.2009"
                           zFract="0.3800758"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71704"
                           xFract="0.46362493"
                           y3="4.03662"
                           yFract="0.90000268"
                           z3="9.05259"
                           zFract="0.40647323"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" 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="1.05331"
                           xFract="0.13491124"
                           y3="0.61879"
                           yFract="0.13796509"
                           z3="5.35144"
                           zFract="0.24824542"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34878"
                           xFract="0.13305763"
                           y3="2.89054"
                           yFract="0.64447328"
                           z3="5.5296"
                           zFract="0.24911342"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65723"
                           xFract="0.63820693"
                           y3="0.61985"
                           yFract="0.13820143"
                           z3="5.50667"
                           zFract="0.24804904"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93108"
                           xFract="0.63911605"
                           y3="2.82909"
                           yFract="0.63077242"
                           z3="5.74108"
                           zFract="0.25173599"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23439"
                           xFract="0.27797142"
                           y3="1.38662"
                           yFract="0.30916007"
                           z3="7.4305"
                           zFract="0.34158186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5218"
                           xFract="0.29185974"
                           y3="3.5026"
                           yFract="0.78093786"
                           z3="7.83691"
                           zFract="0.35349517"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80663"
                           xFract="0.79247482"
                           y3="1.23162"
                           yFract="0.27460135"
                           z3="7.81961"
                           zFract="0.35276488"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07893"
                           xFract="0.78611179"
                           y3="3.50364"
                           yFract="0.78116973"
                           z3="7.97955"
                           zFract="0.35284022"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66225"
                           xFract="0.65653619"
                           y3="2.20428"
                           yFract="0.49146511"
                           z3="9.90759"
                           zFract="0.45000444"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33019"
                           xFract="0.96349178"
                           y3="4.08462"
                           yFract="0.91070473"
                           z3="8.91643"
                           zFract="0.39243291"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19303"
                           xFract="0.4071705"
                           y3="0.15132"
                           yFract="0.03373823"
                           z3="8.21143"
                           zFract="0.38058483"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71619"
                           xFract="0.46402479"
                           y3="4.03154"
                           yFract="0.89887004"
                           z3="9.06599"
                           zFract="0.40711598"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" 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="1.05413"
                           xFract="0.13511086"
                           y3="0.61842"
                           yFract="0.1378826"
                           z3="5.3509"
                           zFract="0.24821821"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34889"
                           xFract="0.13320773"
                           y3="2.88938"
                           yFract="0.64421465"
                           z3="5.52892"
                           zFract="0.24908298"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65641"
                           xFract="0.6380895"
                           y3="0.61948"
                           yFract="0.13811894"
                           z3="5.50623"
                           zFract="0.24803127"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93101"
                           xFract="0.63899367"
                           y3="2.83007"
                           yFract="0.63099092"
                           z3="5.74304"
                           zFract="0.25182697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23684"
                           xFract="0.27153035"
                           y3="1.44888"
                           yFract="0.32304152"
                           z3="7.38517"
                           zFract="0.33933352"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50129"
                           xFract="0.28913846"
                           y3="3.4914"
                           yFract="0.77844071"
                           z3="7.81454"
                           zFract="0.35251832"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80703"
                           xFract="0.79220564"
                           y3="1.23474"
                           yFract="0.27529698"
                           z3="7.81052"
                           zFract="0.35232992"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10138"
                           xFract="0.79168593"
                           y3="3.49253"
                           yFract="0.77869265"
                           z3="7.96042"
                           zFract="0.35189203"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6611"
                           xFract="0.65715793"
                           y3="2.19668"
                           yFract="0.48977062"
                           z3="9.92708"
                           zFract="0.4509394"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32999"
                           xFract="0.96328875"
                           y3="4.0861"
                           yFract="0.91103471"
                           z3="8.9198"
                           zFract="0.3925899"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19212"
                           xFract="0.40932355"
                           y3="0.13035"
                           yFract="0.02906277"
                           z3="8.24302"
                           zFract="0.38211193"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71365"
                           xFract="0.46522743"
                           y3="4.01629"
                           yFract="0.89546991"
                           z3="9.1062"
                           zFract="0.40904466"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.05575"
                           xFract="0.13550735"
                           y3="0.61767"
                           yFract="0.13771538"
                           z3="5.34984"
                           zFract="0.24816481"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34913"
                           xFract="0.13351068"
                           y3="2.88707"
                           yFract="0.64369961"
                           z3="5.52757"
                           zFract="0.24902249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65477"
                           xFract="0.63785351"
                           y3="0.61875"
                           yFract="0.13795618"
                           z3="5.50536"
                           zFract="0.24799621"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93088"
                           xFract="0.63875197"
                           y3="2.83202"
                           yFract="0.63142569"
                           z3="5.74695"
                           zFract="0.25200844"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24173"
                           xFract="0.25864848"
                           y3="1.57338"
                           yFract="0.35079998"
                           z3="7.29451"
                           zFract="0.3348369"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46026"
                           xFract="0.28369396"
                           y3="3.4690"
                           yFract="0.77344642"
                           z3="7.76982"
                           zFract="0.3505656"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80784"
                           xFract="0.79166921"
                           y3="1.24098"
                           yFract="0.27668825"
                           z3="7.79233"
                           zFract="0.35145951"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14628"
                           xFract="0.8028331"
                           y3="3.47032"
                           yFract="0.77374072"
                           z3="7.92217"
                           zFract="0.34999609"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.65878"
                           xFract="0.65839644"
                           y3="2.18149"
                           yFract="0.48638386"
                           z3="9.96607"
                           zFract="0.45280982"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3296"
                           xFract="0.96288349"
                           y3="4.08907"
                           yFract="0.9116969"
                           z3="8.92654"
                           zFract="0.39290386"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1903"
                           xFract="0.41362964"
                           y3="0.08841"
                           yFract="0.01971185"
                           z3="8.3062"
                           zFract="0.38516614"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70858"
                           xFract="0.46763576"
                           y3="3.98578"
                           yFract="0.88866742"
                           z3="9.18662"
                           zFract="0.41290201"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.05492"
                           xFract="0.13530469"
                           y3="0.61805"
                           yFract="0.1378001"
                           z3="5.35038"
                           zFract="0.24819203"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34901"
                           xFract="0.13335643"
                           y3="2.88825"
                           yFract="0.6439627"
                           z3="5.52826"
                           zFract="0.2490534"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65561"
                           xFract="0.63797371"
                           y3="0.61913"
                           yFract="0.1380409"
                           z3="5.5058"
                           zFract="0.24801389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93095"
                           xFract="0.63887657"
                           y3="2.83102"
                           yFract="0.63120273"
                           z3="5.74495"
                           zFract="0.25191561"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23923"
                           xFract="0.2652276"
                           y3="1.50979"
                           yFract="0.33662199"
                           z3="7.34082"
                           zFract="0.33713382"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48121"
                           xFract="0.28647366"
                           y3="3.48044"
                           yFract="0.77599707"
                           z3="7.79266"
                           zFract="0.35156294"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80743"
                           xFract="0.79194312"
                           y3="1.2378"
                           yFract="0.27597924"
                           z3="7.80162"
                           zFract="0.35190403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12335"
                           xFract="0.7971395"
                           y3="3.48167"
                           yFract="0.77627131"
                           z3="7.94171"
                           zFract="0.3509646"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.65996"
                           xFract="0.65776273"
                           y3="2.18925"
                           yFract="0.48811403"
                           z3="9.94616"
                           zFract="0.45185471"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3298"
                           xFract="0.96309097"
                           y3="4.08755"
                           yFract="0.911358"
                           z3="8.9231"
                           zFract="0.39274363"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19123"
                           xFract="0.41143048"
                           y3="0.10983"
                           yFract="0.02448764"
                           z3="8.27393"
                           zFract="0.38360616"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71117"
                           xFract="0.46640614"
                           y3="4.00136"
                           yFract="0.89214112"
                           z3="9.14554"
                           zFract="0.41093162"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.0548"
                           xFract="0.13540921"
                           y3="0.6169"
                           yFract="0.1375437"
                           z3="5.34855"
                           zFract="0.24810801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35008"
                           xFract="0.13269145"
                           y3="2.8961"
                           yFract="0.64571294"
                           z3="5.51245"
                           zFract="0.24829177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65596"
                           xFract="0.63816465"
                           y3="0.61802"
                           yFract="0.13779341"
                           z3="5.50421"
                           zFract="0.24793977"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93094"
                           xFract="0.63880133"
                           y3="2.83168"
                           yFract="0.63134989"
                           z3="5.7452"
                           zFract="0.25192632"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23948"
                           xFract="0.26614666"
                           y3="1.50195"
                           yFract="0.33487398"
                           z3="7.33632"
                           zFract="0.33693401"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48068"
                           xFract="0.28596915"
                           y3="3.48406"
                           yFract="0.77680419"
                           z3="7.78256"
                           zFract="0.35108221"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80734"
                           xFract="0.79153922"
                           y3="1.24128"
                           yFract="0.27675514"
                           z3="7.79981"
                           zFract="0.35181313"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12499"
                           xFract="0.79704897"
                           y3="3.48534"
                           yFract="0.77708958"
                           z3="7.93192"
                           zFract="0.35049214"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.65929"
                           xFract="0.65856834"
                           y3="2.18083"
                           yFract="0.48623671"
                           z3="9.95596"
                           zFract="0.45233277"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32969"
                           xFract="0.96287313"
                           y3="4.08932"
                           yFract="0.91175264"
                           z3="8.92491"
                           zFract="0.39282633"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19051"
                           xFract="0.41119133"
                           y3="0.11073"
                           yFract="0.0246883"
                           z3="8.2880"
                           zFract="0.38427013"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71013"
                           xFract="0.46661378"
                           y3="3.99768"
                           yFract="0.89132063"
                           z3="9.1646"
                           zFract="0.41183943"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.05442"
                           xFract="0.1357178"
                           y3="0.61346"
                           yFract="0.13677672"
                           z3="5.34307"
                           zFract="0.24785647"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.13069459"
                           y3="2.91965"
                           yFract="0.65096363"
                           z3="5.46502"
                           zFract="0.2460069"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6570"
                           xFract="0.63873555"
                           y3="0.61469"
                           yFract="0.13705096"
                           z3="5.49942"
                           zFract="0.24771648"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93093"
                           xFract="0.63858172"
                           y3="2.83364"
                           yFract="0.63178689"
                           z3="5.74594"
                           zFract="0.25195797"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24023"
                           xFract="0.26890495"
                           y3="1.47842"
                           yFract="0.32962775"
                           z3="7.32282"
                           zFract="0.33633463"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47907"
                           xFract="0.28445286"
                           y3="3.49491"
                           yFract="0.7792233"
                           z3="7.75226"
                           zFract="0.3496401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80706"
                           xFract="0.79032338"
                           y3="1.25174"
                           yFract="0.27908729"
                           z3="7.79438"
                           zFract="0.35154045"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1299"
                           xFract="0.79677431"
                           y3="3.49636"
                           yFract="0.77954659"
                           z3="7.90254"
                           zFract="0.34907432"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.65727"
                           xFract="0.66098103"
                           y3="2.15559"
                           yFract="0.48060921"
                           z3="9.98539"
                           zFract="0.45376837"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32935"
                           xFract="0.96221654"
                           y3="4.09464"
                           yFract="0.91293878"
                           z3="8.93034"
                           zFract="0.39307445"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18835"
                           xFract="0.41047609"
                           y3="0.11341"
                           yFract="0.02528583"
                           z3="8.33023"
                           zFract="0.38626301"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70701"
                           xFract="0.46723895"
                           y3="3.98662"
                           yFract="0.8888547"
                           z3="9.22178"
                           zFract="0.41456292"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.05367"
                           xFract="0.13633802"
                           y3="0.60657"
                           yFract="0.13524053"
                           z3="5.3321"
                           zFract="0.24735291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35969"
                           xFract="0.1267028"
                           y3="2.96675"
                           yFract="0.66146502"
                           z3="5.37015"
                           zFract="0.24143666"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65909"
                           xFract="0.63988039"
                           y3="0.60802"
                           yFract="0.13556382"
                           z3="5.48985"
                           zFract="0.24727037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93091"
                           xFract="0.63814138"
                           y3="2.83757"
                           yFract="0.63266312"
                           z3="5.74743"
                           zFract="0.25202172"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24172"
                           xFract="0.2744196"
                           y3="1.43136"
                           yFract="0.31913527"
                           z3="7.29584"
                           zFract="0.33513683"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47584"
                           xFract="0.28141725"
                           y3="3.51662"
                           yFract="0.78406375"
                           z3="7.69167"
                           zFract="0.34675637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80651"
                           xFract="0.78789252"
                           y3="1.27267"
                           yFract="0.28375383"
                           z3="7.78353"
                           zFract="0.35099551"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13972"
                           xFract="0.79622388"
                           y3="3.51841"
                           yFract="0.78446285"
                           z3="7.8438"
                           zFract="0.34623959"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.65324"
                           xFract="0.66580944"
                           y3="2.1051"
                           yFract="0.46935199"
                           z3="10.04424"
                           zFract="0.45663907"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32867"
                           xFract="0.96090338"
                           y3="4.10528"
                           yFract="0.91531107"
                           z3="8.9412"
                           zFract="0.39357068"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18403"
                           xFract="0.40904673"
                           y3="0.11876"
                           yFract="0.02647867"
                           z3="8.41468"
                           zFract="0.39024833"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70077"
                           xFract="0.46848927"
                           y3="3.9645"
                           yFract="0.88392284"
                           z3="9.33613"
                           zFract="0.42000943"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.05449"
                           xFract="0.13609451"
                           y3="0.61019"
                           yFract="0.13604764"
                           z3="5.32597"
                           zFract="0.24705548"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36031"
                           xFract="0.12704257"
                           y3="2.96477"
                           yFract="0.66102356"
                           z3="5.36001"
                           zFract="0.24096008"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65909"
                           xFract="0.6394739"
                           y3="0.61168"
                           yFract="0.13637985"
                           z3="5.48388"
                           zFract="0.24698277"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93119"
                           xFract="0.63829657"
                           y3="2.83666"
                           yFract="0.63246022"
                           z3="5.7435"
                           zFract="0.25183713"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24187"
                           xFract="0.27595905"
                           y3="1.41776"
                           yFract="0.31610303"
                           z3="7.28798"
                           zFract="0.33478851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47543"
                           xFract="0.28027734"
                           y3="3.52617"
                           yFract="0.78619301"
                           z3="7.67731"
                           zFract="0.34606453"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80594"
                           xFract="0.78685384"
                           y3="1.28103"
                           yFract="0.28561778"
                           z3="7.78934"
                           zFract="0.35125713"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14192"
                           xFract="0.79559189"
                           y3="3.52793"
                           yFract="0.78658542"
                           z3="7.8302"
                           zFract="0.34557611"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6524"
                           xFract="0.66731964"
                           y3="2.09004"
                           yFract="0.46599422"
                           z3="10.05412"
                           zFract="0.45713249"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32908"
                           xFract="0.96084604"
                           y3="4.10651"
                           yFract="0.91558531"
                           z3="8.93578"
                           zFract="0.39331189"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18049"
                           xFract="0.40989167"
                           y3="0.10499"
                           yFract="0.02340852"
                           z3="8.46363"
                           zFract="0.39258951"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70023"
                           xFract="0.46779069"
                           y3="3.96985"
                           yFract="0.88511567"
                           z3="9.35891"
                           zFract="0.42107612"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.05669"
                           xFract="0.1354403"
                           y3="0.61991"
                           yFract="0.13821481"
                           z3="5.30956"
                           zFract="0.24625917"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36198"
                           xFract="0.12795295"
                           y3="2.95948"
                           yFract="0.65984411"
                           z3="5.33286"
                           zFract="0.23968399"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65911"
                           xFract="0.63839158"
                           y3="0.62146"
                           yFract="0.1385604"
                           z3="5.4679"
                           zFract="0.24621293"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93192"
                           xFract="0.6387087"
                           y3="2.83422"
                           yFract="0.6319162"
                           z3="5.73298"
                           zFract="0.25134308"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24229"
                           xFract="0.28008624"
                           y3="1.38133"
                           yFract="0.30798061"
                           z3="7.26694"
                           zFract="0.33385612"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47432"
                           xFract="0.27722177"
                           y3="3.55175"
                           yFract="0.79189631"
                           z3="7.63887"
                           zFract="0.34421259"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80439"
                           xFract="0.78406639"
                           y3="1.30343"
                           yFract="0.29061207"
                           z3="7.80492"
                           zFract="0.35195878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14781"
                           xFract="0.7938974"
                           y3="3.55344"
                           yFract="0.79227312"
                           z3="7.79377"
                           zFract="0.34379885"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.65016"
                           xFract="0.67136684"
                           y3="2.0497"
                           yFract="0.45700004"
                           z3="10.08058"
                           zFract="0.4584539"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33018"
                           xFract="0.96069219"
                           y3="4.10981"
                           yFract="0.91632108"
                           z3="8.92127"
                           zFract="0.39261907"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17101"
                           xFract="0.41215711"
                           y3="0.06809"
                           yFract="0.01518131"
                           z3="8.59475"
                           zFract="0.39886075"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.6988"
                           xFract="0.46592382"
                           y3="3.98417"
                           yFract="0.88830845"
                           z3="9.41993"
                           zFract="0.42393339"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.05653"
                           xFract="0.13436539"
                           y3="0.62931"
                           yFract="0.14031063"
                           z3="5.29891"
                           zFract="0.24574179"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36069"
                           xFract="0.13004807"
                           y3="2.93837"
                           yFract="0.65513743"
                           z3="5.34999"
                           zFract="0.24053064"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66069"
                           xFract="0.63765639"
                           y3="0.63083"
                           yFract="0.14064953"
                           z3="5.45741"
                           zFract="0.24569813"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93267"
                           xFract="0.63902362"
                           y3="2.83269"
                           yFract="0.63157507"
                           z3="5.72294"
                           zFract="0.25087009"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24181"
                           xFract="0.28115849"
                           y3="1.37084"
                           yFract="0.30564177"
                           z3="7.26555"
                           zFract="0.33380948"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47182"
                           xFract="0.27568336"
                           y3="3.56125"
                           yFract="0.79401443"
                           z3="7.62506"
                           zFract="0.3435528"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80292"
                           xFract="0.7822562"
                           y3="1.31717"
                           yFract="0.29367553"
                           z3="7.82685"
                           zFract="0.35297407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15215"
                           xFract="0.79371023"
                           y3="3.56268"
                           yFract="0.79433326"
                           z3="7.78151"
                           zFract="0.34319284"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.64959"
                           xFract="0.67445301"
                           y3="2.02092"
                           yFract="0.45058326"
                           z3="10.07876"
                           zFract="0.4584178"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33167"
                           xFract="0.96101246"
                           y3="4.10952"
                           yFract="0.91625642"
                           z3="8.90066"
                           zFract="0.3916435"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.16711"
                           xFract="0.41048908"
                           y3="0.07632"
                           yFract="0.01701627"
                           z3="8.65246"
                           zFract="0.40157926"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69628"
                           xFract="0.46644285"
                           y3="3.97511"
                           yFract="0.88628844"
                           z3="9.47267"
                           zFract="0.42644247"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.05611"
                           xFract="0.131431"
                           y3="0.6550"
                           yFract="0.14603846"
                           z3="5.26981"
                           zFract="0.24432804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35716"
                           xFract="0.13577058"
                           y3="2.8807"
                           yFract="0.64227936"
                           z3="5.39679"
                           zFract="0.24284374"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66499"
                           xFract="0.63564562"
                           y3="0.65642"
                           yFract="0.14635506"
                           z3="5.42875"
                           zFract="0.24429167"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93471"
                           xFract="0.63988114"
                           y3="2.82852"
                           yFract="0.63064533"
                           z3="5.69554"
                           zFract="0.24957927"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24052"
                           xFract="0.28409436"
                           y3="1.34216"
                           yFract="0.29924729"
                           z3="7.26173"
                           zFract="0.33368099"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46499"
                           xFract="0.27148086"
                           y3="3.5872"
                           yFract="0.79980023"
                           z3="7.58731"
                           zFract="0.34174927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79891"
                           xFract="0.77730834"
                           y3="1.35474"
                           yFract="0.30205212"
                           z3="7.88678"
                           zFract="0.35574857"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1640"
                           xFract="0.79319797"
                           y3="3.58792"
                           yFract="0.79996076"
                           z3="7.74802"
                           zFract="0.34153745"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.64803"
                           xFract="0.68288313"
                           y3="1.9423"
                           yFract="0.43305419"
                           z3="10.0738"
                           zFract="0.45831974"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33575"
                           xFract="0.96188898"
                           y3="4.10873"
                           yFract="0.91608028"
                           z3="8.84437"
                           zFract="0.388979"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15644"
                           xFract="0.40592847"
                           y3="0.09881"
                           yFract="0.02203063"
                           z3="8.81017"
                           zFract="0.40900845"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.68938"
                           xFract="0.46785989"
                           y3="3.95034"
                           yFract="0.88076573"
                           z3="9.6168"
                           zFract="0.43329942"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.05603"
                           xFract="0.13093241"
                           y3="0.65935"
                           yFract="0.14700833"
                           z3="5.26489"
                           zFract="0.24408903"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35656"
                           xFract="0.13673855"
                           y3="2.87094"
                           yFract="0.64010327"
                           z3="5.40471"
                           zFract="0.24323519"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66572"
                           xFract="0.63530585"
                           y3="0.66075"
                           yFract="0.14732047"
                           z3="5.4239"
                           zFract="0.24405366"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93505"
                           xFract="0.64002572"
                           y3="2.82781"
                           yFract="0.63048703"
                           z3="5.6909"
                           zFract="0.2493607"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2403"
                           xFract="0.28459048"
                           y3="1.33731"
                           yFract="0.29816594"
                           z3="7.26109"
                           zFract="0.33365955"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46384"
                           xFract="0.27077207"
                           y3="3.59158"
                           yFract="0.80077679"
                           z3="7.58092"
                           zFract="0.34144399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79823"
                           xFract="0.77647052"
                           y3="1.3611"
                           yFract="0.30347014"
                           z3="7.89692"
                           zFract="0.35621801"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16601"
                           xFract="0.79311233"
                           y3="3.59219"
                           yFract="0.8009128"
                           z3="7.74235"
                           zFract="0.34125718"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.64776"
                           xFract="0.68430695"
                           y3="1.92901"
                           yFract="0.43009106"
                           z3="10.07296"
                           zFract="0.45830311"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33644"
                           xFract="0.96203682"
                           y3="4.1086"
                           yFract="0.9160513"
                           z3="8.83485"
                           zFract="0.38852836"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.15463"
                           xFract="0.4051554"
                           y3="0.10262"
                           yFract="0.0228801"
                           z3="8.83684"
                           zFract="0.41026479"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.68822"
                           xFract="0.46809987"
                           y3="3.94616"
                           yFract="0.87983376"
                           z3="9.64118"
                           zFract="0.43445925"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.04812"
                           xFract="0.12949758"
                           y3="0.6585"
                           yFract="0.14681881"
                           z3="5.25988"
                           zFract="0.24387706"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35479"
                           xFract="0.13813004"
                           y3="2.85533"
                           yFract="0.63662288"
                           z3="5.43005"
                           zFract="0.24446114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67368"
                           xFract="0.6369547"
                           y3="0.65976"
                           yFract="0.14709974"
                           z3="5.42034"
                           zFract="0.24386449"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93583"
                           xFract="0.63929024"
                           y3="2.83579"
                           yFract="0.63226625"
                           z3="5.68301"
                           zFract="0.24897312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23832"
                           xFract="0.28545158"
                           y3="1.32611"
                           yFract="0.29566879"
                           z3="7.29273"
                           zFract="0.33517578"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47429"
                           xFract="0.27221817"
                           y3="3.59675"
                           yFract="0.80192949"
                           z3="7.57012"
                           zFract="0.34089598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79671"
                           xFract="0.7743819"
                           y3="1.37726"
                           yFract="0.30707317"
                           z3="7.91936"
                           zFract="0.35725344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15612"
                           xFract="0.79066165"
                           y3="3.59704"
                           yFract="0.80199415"
                           z3="7.73173"
                           zFract="0.34077689"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.64723"
                           xFract="0.68931668"
                           y3="1.88298"
                           yFract="0.41982823"
                           z3="10.06915"
                           zFract="0.45820188"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33926"
                           xFract="0.96262643"
                           y3="4.1082"
                           yFract="0.91596211"
                           z3="8.79896"
                           zFract="0.38682869"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14661"
                           xFract="0.40428127"
                           y3="0.09653"
                           yFract="0.02152228"
                           z3="8.94635"
                           zFract="0.41546145"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.68658"
                           xFract="0.46513509"
                           y3="3.9700"
                           yFract="0.88514912"
                           z3="9.69478"
                           zFract="0.43695139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.04658"
                           xFract="0.12921874"
                           y3="0.65833"
                           yFract="0.14678091"
                           z3="5.2589"
                           zFract="0.24383558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35444"
                           xFract="0.13840111"
                           y3="2.85228"
                           yFract="0.63594285"
                           z3="5.4350"
                           zFract="0.24470064"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67523"
                           xFract="0.63727658"
                           y3="0.65956"
                           yFract="0.14705515"
                           z3="5.41964"
                           zFract="0.24382735"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93598"
                           xFract="0.6391471"
                           y3="2.83734"
                           yFract="0.63261184"
                           z3="5.68148"
                           zFract="0.24889795"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23793"
                           xFract="0.2856183"
                           y3="1.32393"
                           yFract="0.29518274"
                           z3="7.2989"
                           zFract="0.33547146"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47633"
                           xFract="0.2725015"
                           y3="3.59775"
                           yFract="0.80215245"
                           z3="7.56801"
                           zFract="0.34078894"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79641"
                           xFract="0.77397405"
                           y3="1.38041"
                           yFract="0.30777549"
                           z3="7.92374"
                           zFract="0.35745556"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1542"
                           xFract="0.79018495"
                           y3="3.59799"
                           yFract="0.80220596"
                           z3="7.72965"
                           zFract="0.34068277"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.64713"
                           xFract="0.69029468"
                           y3="1.8740"
                           yFract="0.41782606"
                           z3="10.0684"
                           zFract="0.4581818"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33981"
                           xFract="0.96274165"
                           y3="4.10812"
                           yFract="0.91594428"
                           z3="8.79196"
                           zFract="0.38649719"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14504"
                           xFract="0.40410879"
                           y3="0.09535"
                           yFract="0.02125919"
                           z3="8.96771"
                           zFract="0.41647507"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.68627"
                           xFract="0.46455872"
                           y3="3.97465"
                           yFract="0.88618588"
                           z3="9.70523"
                           zFract="0.43743723"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.03946"
                           xFract="0.12865077"
                           y3="0.65105"
                           yFract="0.14515777"
                           z3="5.2649"
                           zFract="0.24415118"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35376"
                           xFract="0.13864393"
                           y3="2.84891"
                           yFract="0.63519148"
                           z3="5.44775"
                           zFract="0.24530938"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68089"
                           xFract="0.63918713"
                           y3="0.65221"
                           yFract="0.1454164"
                           z3="5.42684"
                           zFract="0.24416277"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93629"
                           xFract="0.6380542"
                           y3="2.84772"
                           yFract="0.63492616"
                           z3="5.67882"
                           zFract="0.24875431"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23587"
                           xFract="0.28586198"
                           y3="1.31815"
                           yFract="0.29389403"
                           z3="7.33632"
                           zFract="0.3372514"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49027"
                           xFract="0.27539864"
                           y3="3.59593"
                           yFract="0.80174666"
                           z3="7.56501"
                           zFract="0.34061031"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79605"
                           xFract="0.77315034"
                           y3="1.3872"
                           yFract="0.30928938"
                           z3="7.92828"
                           zFract="0.35765932"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13965"
                           xFract="0.7875797"
                           y3="3.59612"
                           yFract="0.80178903"
                           z3="7.72588"
                           zFract="0.34055013"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.64641"
                           xFract="0.69450468"
                           y3="1.83484"
                           yFract="0.40909496"
                           z3="10.07098"
                           zFract="0.45837092"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34216"
                           xFract="0.96318042"
                           y3="4.10826"
                           yFract="0.91597549"
                           z3="8.76287"
                           zFract="0.38511859"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13985"
                           xFract="0.40031442"
                           y3="0.12048"
                           yFract="0.02686216"
                           z3="9.04112"
                           zFract="0.41990933"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.68354"
                           xFract="0.46371107"
                           y3="3.97753"
                           yFract="0.886828"
                           z3="9.76427"
                           zFract="0.44022401"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.0228"
                           xFract="0.12732463"
                           y3="0.63399"
                           yFract="0.14135408"
                           z3="5.27897"
                           zFract="0.24489114"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35215"
                           xFract="0.13921006"
                           y3="2.84101"
                           yFract="0.6334301"
                           z3="5.47764"
                           zFract="0.24673653"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69414"
                           xFract="0.64366345"
                           y3="0.63497"
                           yFract="0.14157258"
                           z3="5.44369"
                           zFract="0.2449478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9370"
                           xFract="0.63549154"
                           y3="2.87203"
                           yFract="0.6403463"
                           z3="5.67261"
                           zFract="0.24841886"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23102"
                           xFract="0.28642701"
                           y3="1.30462"
                           yFract="0.29087739"
                           z3="7.42398"
                           zFract="0.34142112"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5229"
                           xFract="0.28218231"
                           y3="3.59165"
                           yFract="0.8007924"
                           z3="7.55798"
                           zFract="0.34019184"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79521"
                           xFract="0.77122316"
                           y3="1.40309"
                           yFract="0.31283221"
                           z3="7.93891"
                           zFract="0.3581364"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10557"
                           xFract="0.78147638"
                           y3="3.59175"
                           yFract="0.80081469"
                           z3="7.71704"
                           zFract="0.34023896"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.64474"
                           xFract="0.70436956"
                           y3="1.74311"
                           yFract="0.38864289"
                           z3="10.0770"
                           zFract="0.45881278"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34767"
                           xFract="0.96421124"
                           y3="4.10857"
                           yFract="0.91604461"
                           z3="8.69474"
                           zFract="0.38188987"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12768"
                           xFract="0.39142448"
                           y3="0.17934"
                           yFract="0.03998555"
                           z3="9.21308"
                           zFract="0.42795398"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.67716"
                           xFract="0.46172907"
                           y3="3.98427"
                           yFract="0.88833075"
                           z3="9.90256"
                           zFract="0.44675148"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.02223"
                           xFract="0.12762203"
                           y3="0.63032"
                           yFract="0.14053582"
                           z3="5.29824"
                           zFract="0.24580748"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35191"
                           xFract="0.13985114"
                           y3="2.83482"
                           yFract="0.63204998"
                           z3="5.48235"
                           zFract="0.24696963"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69171"
                           xFract="0.64363013"
                           y3="0.63104"
                           yFract="0.14069635"
                           z3="5.46308"
                           zFract="0.2458756"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93736"
                           xFract="0.634867"
                           y3="2.87828"
                           yFract="0.6417398"
                           z3="5.66671"
                           zFract="0.2481292"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22831"
                           xFract="0.28590198"
                           y3="1.30463"
                           yFract="0.29087962"
                           z3="7.46842"
                           zFract="0.34352425"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53604"
                           xFract="0.28565447"
                           y3="3.58326"
                           yFract="0.79892177"
                           z3="7.56536"
                           zFract="0.3405159"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79635"
                           xFract="0.77194112"
                           y3="1.39861"
                           yFract="0.31183335"
                           z3="7.92159"
                           zFract="0.35732397"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09098"
                           xFract="0.77958086"
                           y3="3.58342"
                           yFract="0.79895744"
                           z3="7.72398"
                           zFract="0.34062219"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.64272"
                           xFract="0.70891131"
                           y3="1.6987"
                           yFract="0.37874126"
                           z3="10.09398"
                           zFract="0.45969338"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35019"
                           xFract="0.96466733"
                           y3="4.10885"
                           yFract="0.91610704"
                           z3="8.66025"
                           zFract="0.38025595"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12001"
                           xFract="0.38816354"
                           y3="0.19535"
                           yFract="0.04355513"
                           z3="9.32138"
                           zFract="0.43305568"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.67421"
                           xFract="0.45801458"
                           y3="4.01258"
                           yFract="0.89464273"
                           z3="9.96771"
                           zFract="0.4497845"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.02177"
                           xFract="0.12786406"
                           y3="0.62734"
                           yFract="0.1398714"
                           z3="5.31387"
                           zFract="0.24655074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35171"
                           xFract="0.14037112"
                           y3="2.82979"
                           yFract="0.63092849"
                           z3="5.48618"
                           zFract="0.24715919"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68975"
                           xFract="0.6436055"
                           y3="0.62785"
                           yFract="0.13998511"
                           z3="5.47882"
                           zFract="0.24662872"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93765"
                           xFract="0.63435998"
                           y3="2.88335"
                           yFract="0.6428702"
                           z3="5.66192"
                           zFract="0.24789405"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22611"
                           xFract="0.28547665"
                           y3="1.30463"
                           yFract="0.29087962"
                           z3="7.50447"
                           zFract="0.34523034"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54671"
                           xFract="0.28847474"
                           y3="3.57644"
                           yFract="0.79740118"
                           z3="7.57135"
                           zFract="0.34077893"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79728"
                           xFract="0.77252407"
                           y3="1.39498"
                           yFract="0.31102401"
                           z3="7.90754"
                           zFract="0.35666489"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07914"
                           xFract="0.77804152"
                           y3="3.57667"
                           yFract="0.79745247"
                           z3="7.7296"
                           zFract="0.34093261"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.64108"
                           xFract="0.71259471"
                           y3="1.66268"
                           yFract="0.37071026"
                           z3="10.10775"
                           zFract="0.46040752"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35223"
                           xFract="0.96503728"
                           y3="4.10907"
                           yFract="0.91615609"
                           z3="8.63227"
                           zFract="0.37893045"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11379"
                           xFract="0.38551834"
                           y3="0.20834"
                           yFract="0.04645138"
                           z3="9.40924"
                           zFract="0.43719449"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.67181"
                           xFract="0.45500171"
                           y3="4.03553"
                           yFract="0.89975965"
                           z3="10.02054"
                           zFract="0.45224401"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.02711"
                           xFract="0.12860546"
                           y3="0.62996"
                           yFract="0.14045555"
                           z3="5.33538"
                           zFract="0.24754514"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35162"
                           xFract="0.14117002"
                           y3="2.82244"
                           yFract="0.62928974"
                           z3="5.48503"
                           zFract="0.2471175"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6815"
                           xFract="0.64176953"
                           y3="0.63002"
                           yFract="0.14046893"
                           z3="5.4995"
                           zFract="0.24762396"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93792"
                           xFract="0.63457878"
                           y3="2.88185"
                           yFract="0.64253576"
                           z3="5.65471"
                           zFract="0.24755583"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22402"
                           xFract="0.2844873"
                           y3="1.3099"
                           yFract="0.29205462"
                           z3="7.5383"
                           zFract="0.34682264"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5535"
                           xFract="0.29112352"
                           y3="3.56441"
                           yFract="0.79471898"
                           z3="7.58472"
                           zFract="0.34140982"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79853"
                           xFract="0.7741429"
                           y3="1.38258"
                           yFract="0.30825931"
                           z3="7.88762"
                           zFract="0.35574278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07071"
                           xFract="0.77775005"
                           y3="3.56462"
                           yFract="0.7947658"
                           z3="7.74297"
                           zFract="0.34160745"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.63981"
                           xFract="0.71629523"
                           y3="1.62715"
                           yFract="0.36278851"
                           z3="10.11973"
                           zFract="0.46103538"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35382"
                           xFract="0.96522584"
                           y3="4.11014"
                           yFract="0.91639466"
                           z3="8.60651"
                           zFract="0.3777095"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10732"
                           xFract="0.37993385"
                           y3="0.24736"
                           yFract="0.05515126"
                           z3="9.49902"
                           zFract="0.44138109"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.66825"
                           xFract="0.45378813"
                           y3="4.04026"
                           yFract="0.90081425"
                           z3="10.08961"
                           zFract="0.45550301"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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="1.03037"
                           xFract="0.12905801"
                           y3="0.63156"
                           yFract="0.14081229"
                           z3="5.34852"
                           zFract="0.24815261"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35156"
                           xFract="0.14165709"
                           y3="2.81795"
                           yFract="0.62828865"
                           z3="5.48433"
                           zFract="0.24709217"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67646"
                           xFract="0.64064855"
                           y3="0.63134"
                           yFract="0.14076323"
                           z3="5.51214"
                           zFract="0.24823227"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93809"
                           xFract="0.63471382"
                           y3="2.88093"
                           yFract="0.64233064"
                           z3="5.6503"
                           zFract="0.24734894"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22274"
                           xFract="0.28388221"
                           y3="1.31312"
                           yFract="0.29277255"
                           z3="7.55897"
                           zFract="0.34779554"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55765"
                           xFract="0.29274214"
                           y3="3.55706"
                           yFract="0.79308023"
                           z3="7.59289"
                           zFract="0.34179533"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79929"
                           xFract="0.77513057"
                           y3="1.37501"
                           yFract="0.30657151"
                           z3="7.87545"
                           zFract="0.35517941"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06556"
                           xFract="0.77757071"
                           y3="3.55727"
                           yFract="0.79312705"
                           z3="7.75114"
                           zFract="0.3420198"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.63904"
                           xFract="0.71855752"
                           y3="1.60544"
                           yFract="0.35794806"
                           z3="10.12706"
                           zFract="0.46141946"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35479"
                           xFract="0.96534007"
                           y3="4.1108"
                           yFract="0.91654181"
                           z3="8.59078"
                           zFract="0.37696393"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10336"
                           xFract="0.37651943"
                           y3="0.27121"
                           yFract="0.06046884"
                           z3="9.55388"
                           zFract="0.44393931"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.66608"
                           xFract="0.45304764"
                           y3="4.04315"
                           yFract="0.9014586"
                           z3="10.13181"
                           zFract="0.45749416"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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.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="1.03758"
                           xFract="0.12977665"
                           y3="0.63764"
                           yFract="0.14216788"
                           z3="5.36234"
                           zFract="0.24877326"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35148"
                           xFract="0.14199592"
                           y3="2.81476"
                           yFract="0.62757741"
                           z3="5.48137"
                           zFract="0.24695817"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66744"
                           xFract="0.638275"
                           y3="0.63701"
                           yFract="0.14202742"
                           z3="5.52479"
                           zFract="0.24884527"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93811"
                           xFract="0.63555398"
                           y3="2.8734"
                           yFract="0.64065176"
                           z3="5.64628"
                           zFract="0.24717192"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22195"
                           xFract="0.28306089"
                           y3="1.31914"
                           yFract="0.29411476"
                           z3="7.57265"
                           zFract="0.34843277"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55809"
                           xFract="0.29418328"
                           y3="3.54485"
                           yFract="0.79035789"
                           z3="7.60577"
                           zFract="0.34242174"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79985"
                           xFract="0.77691366"
                           y3="1.35993"
                           yFract="0.30320928"
                           z3="7.86733"
                           zFract="0.35482013"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06405"
                           xFract="0.77863041"
                           y3="3.5451"
                           yFract="0.79041363"
                           z3="7.76388"
                           zFract="0.34264517"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.63961"
                           xFract="0.72026924"
                           y3="1.59102"
                           yFract="0.35473298"
                           z3="10.12252"
                           zFract="0.46122784"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35485"
                           xFract="0.9651251"
                           y3="4.11284"
                           yFract="0.91699665"
                           z3="8.5839"
                           zFract="0.37663596"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.09888"
                           xFract="0.37434501"
                           y3="0.28299"
                           yFract="0.0630953"
                           z3="9.61586"
                           zFract="0.44685489"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.66383"
                           xFract="0.45074125"
                           y3="4.0600"
                           yFract="0.90521547"
                           z3="10.16881"
                           zFract="0.45921704"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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.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="1.04854"
                           xFract="0.13086932"
                           y3="0.64688"
                           yFract="0.14422803"
                           z3="5.38332"
                           zFract="0.2497154"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35136"
                           xFract="0.14251137"
                           y3="2.80991"
                           yFract="0.62649606"
                           z3="5.47689"
                           zFract="0.24675538"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65376"
                           xFract="0.63467401"
                           y3="0.64562"
                           yFract="0.1439471"
                           z3="5.54399"
                           zFract="0.24977563"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93814"
                           xFract="0.63682923"
                           y3="2.86197"
                           yFract="0.63810333"
                           z3="5.64019"
                           zFract="0.24690378"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22075"
                           xFract="0.28181379"
                           y3="1.32828"
                           yFract="0.29615261"
                           z3="7.59341"
                           zFract="0.3493998"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55876"
                           xFract="0.29637079"
                           y3="3.52632"
                           yFract="0.78622646"
                           z3="7.62532"
                           zFract="0.34337253"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8007"
                           xFract="0.77962131"
                           y3="1.33703"
                           yFract="0.29810351"
                           z3="7.8550"
                           zFract="0.35427457"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06175"
                           xFract="0.78023597"
                           y3="3.52664"
                           yFract="0.7862978"
                           z3="7.78322"
                           zFract="0.34359451"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.64047"
                           xFract="0.72286554"
                           y3="1.56914"
                           yFract="0.34985463"
                           z3="10.11564"
                           zFract="0.46093751"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35496"
                           xFract="0.96480208"
                           y3="4.11594"
                           yFract="0.91768782"
                           z3="8.57346"
                           zFract="0.37613823"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.09207"
                           xFract="0.37104153"
                           y3="0.30088"
                           yFract="0.06708405"
                           z3="9.70994"
                           zFract="0.4512805"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.66042"
                           xFract="0.44723992"
                           y3="4.08559"
                           yFract="0.910921"
                           z3="10.22497"
                           zFract="0.46183206"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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.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="1.05696"
                           xFract="0.13198627"
                           y3="0.65148"
                           yFract="0.14525364"
                           z3="5.39641"
                           zFract="0.25030061"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35111"
                           xFract="0.1418533"
                           y3="2.8154"
                           yFract="0.62772011"
                           z3="5.47544"
                           zFract="0.24667857"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64369"
                           xFract="0.63222852"
                           y3="0.65011"
                           yFract="0.14494818"
                           z3="5.55558"
                           zFract="0.25034365"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9378"
                           xFract="0.63791854"
                           y3="2.85157"
                           yFract="0.63578455"
                           z3="5.64155"
                           zFract="0.24698625"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22022"
                           xFract="0.28130594"
                           y3="1.33193"
                           yFract="0.29696641"
                           z3="7.60096"
                           zFract="0.34975121"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5599"
                           xFract="0.29863806"
                           y3="3.50789"
                           yFract="0.78211731"
                           z3="7.6400"
                           zFract="0.34409217"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80089"
                           xFract="0.78202034"
                           y3="1.31576"
                           yFract="0.29336116"
                           z3="7.85326"
                           zFract="0.3542275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05948"
                           xFract="0.78183066"
                           y3="3.50833"
                           yFract="0.78221541"
                           z3="7.79722"
                           zFract="0.34429173"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.64304"
                           xFract="0.72400323"
                           y3="1.56337"
                           yFract="0.34856815"
                           z3="10.09475"
                           zFract="0.45995478"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35412"
                           xFract="0.964412"
                           y3="4.11799"
                           yFract="0.91814489"
                           z3="8.57896"
                           zFract="0.37639655"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.08662"
                           xFract="0.3663817"
                           y3="0.33335"
                           yFract="0.07432354"
                           z3="9.78024"
                           zFract="0.45455661"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.65714"
                           xFract="0.44637146"
                           y3="4.0877"
                           yFract="0.91139145"
                           z3="10.27294"
                           zFract="0.46409977"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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.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="1.05886"
                           xFract="0.13223809"
                           y3="0.65252"
                           yFract="0.14548552"
                           z3="5.39935"
                           zFract="0.25043201"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35105"
                           xFract="0.1417051"
                           y3="2.81663"
                           yFract="0.62799435"
                           z3="5.47511"
                           zFract="0.24666113"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64142"
                           xFract="0.63167749"
                           y3="0.65112"
                           yFract="0.14517337"
                           z3="5.55819"
                           zFract="0.25047158"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93772"
                           xFract="0.63816296"
                           y3="2.84923"
                           yFract="0.63526282"
                           z3="5.64185"
                           zFract="0.24700454"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2201"
                           xFract="0.28119167"
                           y3="1.33275"
                           yFract="0.29714924"
                           z3="7.60265"
                           zFract="0.34982987"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56015"
                           xFract="0.29914619"
                           y3="3.50375"
                           yFract="0.78119426"
                           z3="7.6433"
                           zFract="0.34425396"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80094"
                           xFract="0.78256088"
                           y3="1.31098"
                           yFract="0.29229541"
                           z3="7.85287"
                           zFract="0.35421695"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05897"
                           xFract="0.78218964"
                           y3="3.50421"
                           yFract="0.78129682"
                           z3="7.80037"
                           zFract="0.3444486"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.64361"
                           xFract="0.72425669"
                           y3="1.56208"
                           yFract="0.34828054"
                           z3="10.09005"
                           zFract="0.45973369"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35393"
                           xFract="0.96432418"
                           y3="4.11845"
                           yFract="0.91824745"
                           z3="8.5802"
                           zFract="0.3764548"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.0854"
                           xFract="0.36533508"
                           y3="0.34065"
                           yFract="0.07595115"
                           z3="9.79606"
                           zFract="0.45529385"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.6564"
                           xFract="0.44617508"
                           y3="4.08818"
                           yFract="0.91149847"
                           z3="10.28374"
                           zFract="0.46461032"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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.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="1.06452"
                           xFract="0.13334899"
                           y3="0.65237"
                           yFract="0.14545207"
                           z3="5.40743"
                           zFract="0.25079689"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35072"
                           xFract="0.14026191"
                           y3="2.82905"
                           yFract="0.6307635"
                           z3="5.47629"
                           zFract="0.24669697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63492"
                           xFract="0.63041974"
                           y3="0.65113"
                           yFract="0.1451756"
                           z3="5.56507"
                           zFract="0.25081471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93705"
                           xFract="0.63892748"
                           y3="2.84118"
                           yFract="0.633468"
                           z3="5.64805"
                           zFract="0.24731224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21995"
                           xFract="0.28142256"
                           y3="1.33041"
                           yFract="0.29662751"
                           z3="7.60343"
                           zFract="0.34987099"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56188"
                           xFract="0.30135316"
                           y3="3.48689"
                           yFract="0.77743516"
                           z3="7.65449"
                           zFract="0.34480473"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80112"
                           xFract="0.78472252"
                           y3="1.29183"
                           yFract="0.28802574"
                           z3="7.85332"
                           zFract="0.35426963"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05638"
                           xFract="0.78357475"
                           y3="3.48723"
                           yFract="0.77751097"
                           z3="7.81043"
                           zFract="0.34495876"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.64648"
                           xFract="0.72423403"
                           y3="1.56728"
                           yFract="0.34943993"
                           z3="10.06593"
                           zFract="0.45857947"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35277"
                           xFract="0.96425096"
                           y3="4.11709"
                           yFract="0.91794422"
                           z3="8.59395"
                           zFract="0.37710872"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.08027"
                           xFract="0.36294836"
                           y3="0.35321"
                           yFract="0.07875152"
                           z3="9.86262"
                           zFract="0.45842595"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.65338"
                           xFract="0.44362432"
                           y3="4.10589"
                           yFract="0.91544708"
                           z3="10.32139"
                           zFract="0.46636464"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" 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.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="1.07376"
                           xFract="0.13516201"
                           y3="0.65213"
                           yFract="0.14539856"
                           z3="5.4206"
                           zFract="0.25139159"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.13790545"
                           y3="2.84931"
                           yFract="0.63528066"
                           z3="5.4782"
                           zFract="0.24675478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62431"
                           xFract="0.62836629"
                           y3="0.65115"
                           yFract="0.14518006"
                           z3="5.5763"
                           zFract="0.25137478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93595"
                           xFract="0.64017196"
                           y3="2.82806"
                           yFract="0.63054277"
                           z3="5.65817"
                           zFract="0.24781448"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21972"
                           xFract="0.28180235"
                           y3="1.32659"
                           yFract="0.29577581"
                           z3="7.6047"
                           zFract="0.34993791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56469"
                           xFract="0.30495063"
                           y3="3.45939"
                           yFract="0.77130378"
                           z3="7.67274"
                           zFract="0.34570303"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80143"
                           xFract="0.78825315"
                           y3="1.26058"
                           yFract="0.28105825"
                           z3="7.85405"
                           zFract="0.35435535"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05217"
                           xFract="0.78583726"
                           y3="3.45953"
                           yFract="0.77133499"
                           z3="7.82684"
                           zFract="0.34579089"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.65116"
                           xFract="0.72419478"
                           y3="1.57578"
                           yFract="0.35133508"
                           z3="10.02656"
                           zFract="0.45669549"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35087"
                           xFract="0.9641302"
                           y3="4.11487"
                           yFract="0.91744925"
                           z3="8.6164"
                           zFract="0.37817642"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.07191"
                           xFract="0.35905758"
                           y3="0.37369"
                           yFract="0.08331773"
                           z3="9.97122"
                           zFract="0.46353631"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.64844"
                           xFract="0.43946068"
                           y3="4.13478"
                           yFract="0.92188838"
                           z3="10.38282"
                           zFract="0.46922704"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" 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.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="1.07504"
                           xFract="0.13613359"
                           y3="0.64561"
                           yFract="0.14394487"
                           z3="5.42303"
                           zFract="0.25151336"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34993"
                           xFract="0.13584217"
                           y3="2.86747"
                           yFract="0.63932961"
                           z3="5.48273"
                           zFract="0.24693873"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62283"
                           xFract="0.62876653"
                           y3="0.64497"
                           yFract="0.14380217"
                           z3="5.5782"
                           zFract="0.25147895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93492"
                           xFract="0.64048371"
                           y3="2.82346"
                           yFract="0.62951716"
                           z3="5.66855"
                           zFract="0.24831455"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22028"
                           xFract="0.28349214"
                           y3="1.31235"
                           yFract="0.29260087"
                           z3="7.59821"
                           zFract="0.34965408"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56358"
                           xFract="0.30621982"
                           y3="3.44603"
                           yFract="0.76832504"
                           z3="7.68127"
                           zFract="0.34613073"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80242"
                           xFract="0.79056694"
                           y3="1.24147"
                           yFract="0.2767975"
                           z3="7.84195"
                           zFract="0.3538139"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05204"
                           xFract="0.78730702"
                           y3="3.44607"
                           yFract="0.76833396"
                           z3="7.83392"
                           zFract="0.34614757"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6537"
                           xFract="0.72205144"
                           y3="1.5995"
                           yFract="0.35662368"
                           z3="10.01167"
                           zFract="0.45594649"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34952"
                           xFract="0.96547516"
                           y3="4.10041"
                           yFract="0.91422526"
                           z3="8.63804"
                           zFract="0.37922478"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.06627"
                           xFract="0.35533947"
                           y3="0.39735"
                           yFract="0.08859295"
                           z3="10.04169"
                           zFract="0.46683571"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.64502"
                           xFract="0.437901"
                           y3="4.14287"
                           yFract="0.92369212"
                           z3="10.42398"
                           zFract="0.47116408"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" 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.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="1.07889"
                           xFract="0.13905251"
                           y3="0.62603"
                           yFract="0.13957932"
                           z3="5.43034"
                           zFract="0.25187962"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34922"
                           xFract="0.12965534"
                           y3="2.92194"
                           yFract="0.65147421"
                           z3="5.49633"
                           zFract="0.24749104"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61837"
                           xFract="0.62996338"
                           y3="0.62643"
                           yFract="0.1396685"
                           z3="5.58393"
                           zFract="0.25179296"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93184"
                           xFract="0.64142203"
                           y3="2.80965"
                           yFract="0.62643809"
                           z3="5.69966"
                           zFract="0.24981333"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22195"
                           xFract="0.28855847"
                           y3="1.26964"
                           yFract="0.28307827"
                           z3="7.57874"
                           zFract="0.34880258"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56025"
                           xFract="0.3100263"
                           y3="3.40596"
                           yFract="0.75939105"
                           z3="7.70686"
                           zFract="0.34741382"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80541"
                           xFract="0.79750997"
                           y3="1.18416"
                           yFract="0.26401969"
                           z3="7.80565"
                           zFract="0.35218945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05165"
                           xFract="0.79171743"
                           y3="3.40568"
                           yFract="0.75932862"
                           z3="7.85516"
                           zFract="0.34721761"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66133"
                           xFract="0.71562335"
                           y3="1.67066"
                           yFract="0.37248948"
                           z3="9.96701"
                           zFract="0.45369993"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34546"
                           xFract="0.96950479"
                           y3="4.05706"
                           yFract="0.90455997"
                           z3="8.70293"
                           zFract="0.38236843"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.04935"
                           xFract="0.34418292"
                           y3="0.46835"
                           yFract="0.10442307"
                           z3="10.25309"
                           zFract="0.47673337"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.63473"
                           xFract="0.43321506"
                           y3="4.16715"
                           yFract="0.92910558"
                           z3="10.54744"
                           zFract="0.47697431"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" 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.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="1.07919"
                           xFract="0.13931486"
                           y3="0.62419"
                           yFract="0.13916907"
                           z3="5.43056"
                           zFract="0.2518922"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34915"
                           xFract="0.12914092"
                           y3="2.92645"
                           yFract="0.65247976"
                           z3="5.49762"
                           zFract="0.24754454"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61807"
                           xFract="0.63009863"
                           y3="0.62469"
                           yFract="0.13928055"
                           z3="5.58402"
                           zFract="0.25180097"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93157"
                           xFract="0.64150533"
                           y3="2.80843"
                           yFract="0.62616608"
                           z3="5.7024"
                           zFract="0.24994533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22213"
                           xFract="0.28910415"
                           y3="1.26504"
                           yFract="0.28205265"
                           z3="7.57668"
                           zFract="0.34871262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55967"
                           xFract="0.31031621"
                           y3="3.40234"
                           yFract="0.75858394"
                           z3="7.7094"
                           zFract="0.3475413"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80571"
                           xFract="0.79818659"
                           y3="1.17859"
                           yFract="0.26277781"
                           z3="7.80191"
                           zFract="0.35202155"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05187"
                           xFract="0.79216201"
                           y3="3.40206"
                           yFract="0.75852151"
                           z3="7.85733"
                           zFract="0.34732533"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66205"
                           xFract="0.71488071"
                           y3="1.6786"
                           yFract="0.37425977"
                           z3="9.96292"
                           zFract="0.45349175"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34505"
                           xFract="0.96996307"
                           y3="4.05222"
                           yFract="0.90348084"
                           z3="8.70931"
                           zFract="0.38267852"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.04774"
                           xFract="0.34345518"
                           y3="0.4721"
                           yFract="0.10525917"
                           z3="10.27349"
                           zFract="0.47769361"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.6337"
                           xFract="0.43240398"
                           y3="4.17266"
                           yFract="0.93033408"
                           z3="10.5595"
                           zFract="0.4775367"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" 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.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="1.08008"
                           xFract="0.1401011"
                           y3="0.61866"
                           yFract="0.13793611"
                           z3="5.43121"
                           zFract="0.25192951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34895"
                           xFract="0.12759736"
                           y3="2.9400"
                           yFract="0.65550086"
                           z3="5.5015"
                           zFract="0.24770542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61715"
                           xFract="0.63050051"
                           y3="0.61947"
                           yFract="0.13811671"
                           z3="5.58429"
                           zFract="0.25182507"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93075"
                           xFract="0.64175106"
                           y3="2.80479"
                           yFract="0.62535451"
                           z3="5.7106"
                           zFract="0.2503404"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22269"
                           xFract="0.29074841"
                           y3="1.25121"
                           yFract="0.27896912"
                           z3="7.57049"
                           zFract="0.34844225"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55792"
                           xFract="0.31118291"
                           y3="3.39149"
                           yFract="0.75616483"
                           z3="7.71703"
                           zFract="0.34792422"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80661"
                           xFract="0.80021532"
                           y3="1.16189"
                           yFract="0.25905438"
                           z3="7.79072"
                           zFract="0.35151924"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05251"
                           xFract="0.79349298"
                           y3="3.39119"
                           yFract="0.75609794"
                           z3="7.86386"
                           zFract="0.34764953"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66421"
                           xFract="0.71265391"
                           y3="1.70241"
                           yFract="0.37956844"
                           z3="9.95067"
                           zFract="0.45286817"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34383"
                           xFract="0.97134205"
                           y3="4.03768"
                           yFract="0.90023901"
                           z3="8.72844"
                           zFract="0.38360829"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.04293"
                           xFract="0.34127471"
                           y3="0.48336"
                           yFract="0.10776969"
                           z3="10.33469"
                           zFract="0.48057424"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.63059"
                           xFract="0.42996575"
                           y3="4.1892"
                           yFract="0.93402183"
                           z3="10.5957"
                           zFract="0.47922487"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" 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.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="1.08187"
                           xFract="0.14167551"
                           y3="0.6076"
                           yFract="0.13547018"
                           z3="5.43252"
                           zFract="0.25200458"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34854"
                           xFract="0.12450831"
                           y3="2.9671"
                           yFract="0.66154306"
                           z3="5.50926"
                           zFract="0.24802723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6153"
                           xFract="0.63130123"
                           y3="0.60904"
                           yFract="0.13579124"
                           z3="5.58484"
                           zFract="0.25187376"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92912"
                           xFract="0.64224447"
                           y3="2.79751"
                           yFract="0.62373136"
                           z3="5.72699"
                           zFract="0.25113005"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2238"
                           xFract="0.29403277"
                           y3="1.22357"
                           yFract="0.27280652"
                           z3="7.55811"
                           zFract="0.34790149"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55441"
                           xFract="0.31291549"
                           y3="3.36978"
                           yFract="0.75132438"
                           z3="7.73229"
                           zFract="0.34869011"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80841"
                           xFract="0.80427391"
                           y3="1.12848"
                           yFract="0.25160531"
                           z3="7.76832"
                           zFract="0.3505137"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05379"
                           xFract="0.79615383"
                           y3="3.36946"
                           yFract="0.75125303"
                           z3="7.87691"
                           zFract="0.34829743"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66854"
                           xFract="0.70820002"
                           y3="1.75005"
                           yFract="0.39019023"
                           z3="9.92617"
                           zFract="0.45162095"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34138"
                           xFract="0.97409698"
                           y3="4.00861"
                           yFract="0.89375758"
                           z3="8.7667"
                           zFract="0.38546785"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.0333"
                           xFract="0.33691294"
                           y3="0.50587"
                           yFract="0.11278851"
                           z3="10.45708"
                           zFract="0.48633507"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.62439"
                           xFract="0.4250954"
                           y3="4.22226"
                           yFract="0.94139287"
                           z3="10.66809"
                           zFract="0.4826007"/>
                  </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"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" 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.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="1.08544"
                           xFract="0.14482017"
                           y3="0.5855"
                           yFract="0.13054277"
                           z3="5.43514"
                           zFract="0.25215472"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34773"
                           xFract="0.11833214"
                           y3="3.0213"
                           yFract="0.67362746"
                           z3="5.52477"
                           zFract="0.24867034"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61162"
                           xFract="0.63290654"
                           y3="0.58818"
                           yFract="0.1311403"
                           z3="5.58593"
                           zFract="0.25197061"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92585"
                           xFract="0.64323046"
                           y3="2.78294"
                           yFract="0.62048284"
                           z3="5.75979"
                           zFract="0.25271032"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22601"
                           xFract="0.30060176"
                           y3="1.16827"
                           yFract="0.26047687"
                           z3="7.53335"
                           zFract="0.34682005"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54741"
                           xFract="0.3163834"
                           y3="3.32637"
                           yFract="0.74164571"
                           z3="7.7628"
                           zFract="0.35022134"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81201"
                           xFract="0.81238885"
                           y3="1.06168"
                           yFract="0.23671162"
                           z3="7.72354"
                           zFract="0.34850351"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05636"
                           xFract="0.80147745"
                           y3="3.3260"
                           yFract="0.74156321"
                           z3="7.90301"
                           zFract="0.3495932"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67721"
                           xFract="0.6992964"
                           y3="1.84531"
                           yFract="0.41142935"
                           z3="9.87716"
                           zFract="0.44912603"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33649"
                           xFract="0.97960986"
                           y3="3.95046"
                           yFract="0.88079249"
                           z3="8.84323"
                           zFract="0.38918744"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.01404"
                           xFract="0.32818829"
                           y3="0.5509"
                           yFract="0.12282837"
                           z3="10.70187"
                           zFract="0.49785719"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.61198"
                           xFract="0.41535164"
                           y3="4.28839"
                           yFract="0.95613718"
                           z3="10.81287"
                           zFract="0.48935238"/>
                  </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="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" 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.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="1.08723"
                           xFract="0.14506072"
                           y3="0.58645"
                           yFract="0.13075458"
                           z3="5.43081"
                           zFract="0.25194382"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34768"
                           xFract="0.11898996"
                           y3="3.01529"
                           yFract="0.67228748"
                           z3="5.52551"
                           zFract="0.24871541"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61036"
                           xFract="0.6325641"
                           y3="0.58907"
                           yFract="0.13133874"
                           z3="5.5815"
                           zFract="0.25176389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9259"
                           xFract="0.64337895"
                           y3="2.78169"
                           yFract="0.62020414"
                           z3="5.7590"
                           zFract="0.25267502"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2263"
                           xFract="0.3013653"
                           y3="1.1619"
                           yFract="0.25905661"
                           z3="7.53132"
                           zFract="0.34673414"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54508"
                           xFract="0.31637941"
                           y3="3.32235"
                           yFract="0.74074941"
                           z3="7.76828"
                           zFract="0.35049316"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81193"
                           xFract="0.81315193"
                           y3="1.05467"
                           yFract="0.23514867"
                           z3="7.72406"
                           zFract="0.34853997"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05816"
                           xFract="0.80224303"
                           y3="3.32224"
                           yFract="0.74072489"
                           z3="7.90864"
                           zFract="0.34985974"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67816"
                           xFract="0.69778525"
                           y3="1.86057"
                           yFract="0.41483171"
                           z3="9.86911"
                           zFract="0.44871825"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33593"
                           xFract="0.98037566"
                           y3="3.94259"
                           yFract="0.8790378"
                           z3="8.84921"
                           zFract="0.38948415"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.01245"
                           xFract="0.3287905"
                           y3="0.54271"
                           yFract="0.12100234"
                           z3="10.72361"
                           zFract="0.49890048"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.61031"
                           xFract="0.41278199"
                           y3="4.30862"
                           yFract="0.96064765"
                           z3="10.83207"
                           zFract="0.49022869"/>
                  </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="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" 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.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="1.08998"
                           xFract="0.14543022"
                           y3="0.58791"
                           yFract="0.1310801"
                           z3="5.42414"
                           zFract="0.25161895"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34761"
                           xFract="0.12000375"
                           y3="3.00604"
                           yFract="0.6702251"
                           z3="5.52665"
                           zFract="0.24878481"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60842"
                           xFract="0.63203577"
                           y3="0.59045"
                           yFract="0.13164642"
                           z3="5.57468"
                           zFract="0.25144562"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92597"
                           xFract="0.64360795"
                           y3="2.77975"
                           yFract="0.6197716"
                           z3="5.75779"
                           zFract="0.25262101"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22673"
                           xFract="0.30253906"
                           y3="1.15208"
                           yFract="0.25686715"
                           z3="7.5282"
                           zFract="0.34660219"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54149"
                           xFract="0.31637284"
                           y3="3.31616"
                           yFract="0.73936929"
                           z3="7.77672"
                           zFract="0.3509118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81181"
                           xFract="0.81432709"
                           y3="1.04388"
                           yFract="0.23274294"
                           z3="7.72486"
                           zFract="0.34859605"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06094"
                           xFract="0.80342465"
                           y3="3.31644"
                           yFract="0.73943172"
                           z3="7.91731"
                           zFract="0.35027019"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67962"
                           xFract="0.69545866"
                           y3="1.88406"
                           yFract="0.42006903"
                           z3="9.85672"
                           zFract="0.44809062"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33507"
                           xFract="0.98155547"
                           y3="3.93047"
                           yFract="0.87633553"
                           z3="8.85842"
                           zFract="0.38994112"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.0100"
                           xFract="0.32971733"
                           y3="0.5301"
                           yFract="0.11819082"
                           z3="10.75707"
                           zFract="0.50050624"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.60773"
                           xFract="0.40882583"
                           y3="4.33975"
                           yFract="0.96758838"
                           z3="10.86163"
                           zFract="0.49157788"/>
                  </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="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" 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.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="1.09261"
                           xFract="0.14548554"
                           y3="0.59199"
                           yFract="0.13198978"
                           z3="5.41473"
                           zFract="0.25116087"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34757"
                           xFract="0.12212064"
                           y3="2.98691"
                           yFract="0.66595989"
                           z3="5.52669"
                           zFract="0.24881876"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60699"
                           xFract="0.63133616"
                           y3="0.59426"
                           yFract="0.1324959"
                           z3="5.5653"
                           zFract="0.25100112"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92642"
                           xFract="0.64376491"
                           y3="2.77912"
                           yFract="0.61963114"
                           z3="5.75281"
                           zFract="0.25238595"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22701"
                           xFract="0.30339506"
                           y3="1.14486"
                           yFract="0.25525738"
                           z3="7.52658"
                           zFract="0.34653706"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53814"
                           xFract="0.3161561"
                           y3="3.31228"
                           yFract="0.73850421"
                           z3="7.78436"
                           zFract="0.35128817"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81126"
                           xFract="0.81499819"
                           y3="1.03688"
                           yFract="0.23118222"
                           z3="7.7307"
                           zFract="0.34888469"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0637"
                           xFract="0.80433363"
                           y3="3.31306"
                           yFract="0.73867812"
                           z3="7.92571"
                           zFract="0.35066393"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68066"
                           xFract="0.69319858"
                           y3="1.90622"
                           yFract="0.42500981"
                           z3="9.84533"
                           zFract="0.44751358"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33444"
                           xFract="0.98250654"
                           y3="3.92081"
                           yFract="0.87418174"
                           z3="8.86237"
                           zFract="0.39014532"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.00797"
                           xFract="0.32860297"
                           y3="0.5366"
                           yFract="0.11964005"
                           z3="10.7836"
                           zFract="0.50175212"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.60647"
                           xFract="0.407857"
                           y3="4.34628"
                           yFract="0.96904431"
                           z3="10.87743"
                           zFract="0.49231558"/>
                  </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="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" 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.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="1.10047"
                           xFract="0.1456446"
                           y3="0.60424"
                           yFract="0.13472103"
                           z3="5.3865"
                           zFract="0.2497867"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34747"
                           xFract="0.12847739"
                           y3="2.9295"
                           yFract="0.65315978"
                           z3="5.52683"
                           zFract="0.24892153"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6027"
                           xFract="0.62923734"
                           y3="0.60569"
                           yFract="0.13504432"
                           z3="5.53715"
                           zFract="0.24966715"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92779"
                           xFract="0.64423857"
                           y3="2.77724"
                           yFract="0.61921197"
                           z3="5.73787"
                           zFract="0.25168073"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22785"
                           xFract="0.30596417"
                           y3="1.12319"
                           yFract="0.25042585"
                           z3="7.52173"
                           zFract="0.34634215"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52808"
                           xFract="0.31550287"
                           y3="3.30065"
                           yFract="0.73591119"
                           z3="7.80728"
                           zFract="0.35241729"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80962"
                           xFract="0.81701455"
                           y3="1.01587"
                           yFract="0.22649784"
                           z3="7.74824"
                           zFract="0.34975151"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07201"
                           xFract="0.80706636"
                           y3="3.30292"
                           yFract="0.73641731"
                           z3="7.95092"
                           zFract="0.35184552"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6838"
                           xFract="0.68642222"
                           y3="1.9727"
                           yFract="0.43983216"
                           z3="9.81115"
                           zFract="0.44578192"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33254"
                           xFract="0.98535779"
                           y3="3.89183"
                           yFract="0.86772037"
                           z3="8.87425"
                           zFract="0.39075934"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.00187"
                           xFract="0.32525462"
                           y3="0.55613"
                           yFract="0.12399445"
                           z3="10.86317"
                           zFract="0.5054888"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.60267"
                           xFract="0.40494664"
                           y3="4.36587"
                           yFract="0.97341208"
                           z3="10.92483"
                           zFract="0.49452872"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" 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.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="1.11619"
                           xFract="0.14596381"
                           y3="0.62873"
                           yFract="0.14018131"
                           z3="5.33003"
                           zFract="0.2470379"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34725"
                           xFract="0.14118702"
                           y3="2.81468"
                           yFract="0.62755957"
                           z3="5.52711"
                           zFract="0.24912713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59411"
                           xFract="0.62503776"
                           y3="0.62855"
                           yFract="0.14014118"
                           z3="5.48085"
                           zFract="0.24699924"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93053"
                           xFract="0.64518811"
                           y3="2.77346"
                           yFract="0.61836919"
                           z3="5.7080"
                           zFract="0.25027077"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22951"
                           xFract="0.31109854"
                           y3="1.07985"
                           yFract="0.24076279"
                           z3="7.51202"
                           zFract="0.34595192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50797"
                           xFract="0.31419833"
                           y3="3.27739"
                           yFract="0.73072515"
                           z3="7.85312"
                           zFract="0.3546755"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80632"
                           xFract="0.82104229"
                           y3="0.97386"
                           yFract="0.21713131"
                           z3="7.78331"
                           zFract="0.35148473"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08863"
                           xFract="0.81253183"
                           y3="3.28264"
                           yFract="0.73189569"
                           z3="8.00134"
                           zFract="0.35420872"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69008"
                           xFract="0.67286949"
                           y3="2.10566"
                           yFract="0.46947685"
                           z3="9.74278"
                           zFract="0.44231812"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32875"
                           xFract="0.99106224"
                           y3="3.83387"
                           yFract="0.85479764"
                           z3="8.8980"
                           zFract="0.39198687"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.98969"
                           xFract="0.318564"
                           y3="0.59517"
                           yFract="0.13269879"
                           z3="11.02232"
                           zFract="0.5129626"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.59508"
                           xFract="0.39912675"
                           y3="4.40506"
                           yFract="0.98214986"
                           z3="11.01964"
                           zFract="0.49895542"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" 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.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="1.10839"
                           xFract="0.14580525"
                           y3="0.61658"
                           yFract="0.13747235"
                           z3="5.35804"
                           zFract="0.24840136"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34736"
                           xFract="0.13488218"
                           y3="2.87164"
                           yFract="0.64025935"
                           z3="5.52697"
                           zFract="0.24902508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59837"
                           xFract="0.62712079"
                           y3="0.61721"
                           yFract="0.13761282"
                           z3="5.50878"
                           zFract="0.24832277"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92917"
                           xFract="0.6447175"
                           y3="2.77533"
                           yFract="0.61878612"
                           z3="5.72282"
                           zFract="0.25097033"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22869"
                           xFract="0.30855217"
                           y3="1.10135"
                           yFract="0.24555642"
                           z3="7.51684"
                           zFract="0.34614564"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51794"
                           xFract="0.31484416"
                           y3="3.28893"
                           yFract="0.73329811"
                           z3="7.83037"
                           zFract="0.3535548"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80796"
                           xFract="0.81904481"
                           y3="0.9947"
                           yFract="0.22177779"
                           z3="7.76591"
                           zFract="0.35062479"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08038"
                           xFract="0.80981847"
                           y3="3.29271"
                           yFract="0.73414089"
                           z3="7.97633"
                           zFract="0.35303649"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68697"
                           xFract="0.6795939"
                           y3="2.0397"
                           yFract="0.45477044"
                           z3="9.7767"
                           zFract="0.44403657"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33063"
                           xFract="0.98823155"
                           y3="3.86263"
                           yFract="0.86120996"
                           z3="8.88622"
                           zFract="0.39137799"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.99573"
                           xFract="0.32188298"
                           y3="0.5758"
                           yFract="0.12838007"
                           z3="10.94336"
                           zFract="0.50925459"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.59885"
                           xFract="0.40201465"
                           y3="4.38562"
                           yFract="0.97781553"
                           z3="10.9726"
                           zFract="0.49675909"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" 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.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="1.09949"
                           xFract="0.14464327"
                           y3="0.61155"
                           yFract="0.13635087"
                           z3="5.35327"
                           zFract="0.24821054"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34717"
                           xFract="0.13623928"
                           y3="2.85909"
                           yFract="0.63746121"
                           z3="5.52966"
                           zFract="0.24917342"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60784"
                           xFract="0.62954469"
                           y3="0.61187"
                           yFract="0.13642221"
                           z3="5.50534"
                           zFract="0.24814217"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92951"
                           xFract="0.64422681"
                           y3="2.78034"
                           yFract="0.61990315"
                           z3="5.72371"
                           zFract="0.25100295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22867"
                           xFract="0.30945346"
                           y3="1.0932"
                           yFract="0.2437393"
                           z3="7.51213"
                           zFract="0.34593723"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52409"
                           xFract="0.31667396"
                           y3="3.28316"
                           yFract="0.73201163"
                           z3="7.82886"
                           zFract="0.3534755"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80814"
                           xFract="0.81961049"
                           y3="0.98992"
                           yFract="0.22071204"
                           z3="7.76215"
                           zFract="0.35045497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07452"
                           xFract="0.80935416"
                           y3="3.28669"
                           yFract="0.73279868"
                           z3="7.97455"
                           zFract="0.35297953"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68732"
                           xFract="0.67649074"
                           y3="2.06825"
                           yFract="0.46113593"
                           z3="9.77213"
                           zFract="0.4437724"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33029"
                           xFract="0.98852455"
                           y3="3.8594"
                           yFract="0.8604898"
                           z3="8.89287"
                           zFract="0.39169791"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.99423"
                           xFract="0.32080223"
                           y3="0.58292"
                           yFract="0.12996754"
                           z3="10.96355"
                           zFract="0.51019898"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.59787"
                           xFract="0.40121434"
                           y3="4.39112"
                           yFract="0.97904181"
                           z3="10.98608"
                           zFract="0.49738831"/>
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                  <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"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" 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.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="1.07278"
                           xFract="0.14115205"
                           y3="0.59649"
                           yFract="0.1329931"
                           z3="5.33894"
                           zFract="0.24763711"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34661"
                           xFract="0.14031362"
                           y3="2.82143"
                           yFract="0.62906455"
                           z3="5.53773"
                           zFract="0.24961843"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63624"
                           xFract="0.63681223"
                           y3="0.59587"
                           yFract="0.13285486"
                           z3="5.4950"
                           zFract="0.24759942"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93052"
                           xFract="0.64275613"
                           y3="2.79534"
                           yFract="0.62324754"
                           z3="5.72637"
                           zFract="0.2511004"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22862"
                           xFract="0.31215815"
                           y3="1.06876"
                           yFract="0.23829017"
                           z3="7.49802"
                           zFract="0.34531291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54251"
                           xFract="0.32215757"
                           y3="3.26585"
                           yFract="0.7281522"
                           z3="7.82432"
                           zFract="0.3532372"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80869"
                           xFract="0.82131167"
                           y3="0.97556"
                           yFract="0.21751035"
                           z3="7.75085"
                           zFract="0.34994458"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05691"
                           xFract="0.80795542"
                           y3="3.26863"
                           yFract="0.72877203"
                           z3="7.96922"
                           zFract="0.3528092"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68837"
                           xFract="0.66718126"
                           y3="2.1539"
                           yFract="0.48023241"
                           z3="9.75843"
                           zFract="0.44298038"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32925"
                           xFract="0.9894019"
                           y3="3.84969"
                           yFract="0.85832486"
                           z3="8.91284"
                           zFract="0.39265871"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.98973"
                           xFract="0.31755885"
                           y3="0.60429"
                           yFract="0.13473218"
                           z3="11.0241"
                           zFract="0.51303118"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.59495"
                           xFract="0.39881618"
                           y3="4.40763"
                           yFract="0.98272287"
                           z3="11.02654"
                           zFract="0.49927683"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.06319"
                           xFract="0.13989998"
                           y3="0.59107"
                           yFract="0.13178466"
                           z3="5.33379"
                           zFract="0.24743101"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34641"
                           xFract="0.14177651"
                           y3="2.80791"
                           yFract="0.62605014"
                           z3="5.54063"
                           zFract="0.24977832"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64643"
                           xFract="0.63942086"
                           y3="0.59012"
                           yFract="0.13157285"
                           z3="5.49129"
                           zFract="0.24740469"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93089"
                           xFract="0.64222904"
                           y3="2.80073"
                           yFract="0.62444929"
                           z3="5.72733"
                           zFract="0.25113559"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22861"
                           xFract="0.31313135"
                           y3="1.05998"
                           yFract="0.23633258"
                           z3="7.49296"
                           zFract="0.34508903"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54913"
                           xFract="0.32412711"
                           y3="3.25964"
                           yFract="0.72676762"
                           z3="7.82269"
                           zFract="0.35315161"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80888"
                           xFract="0.82192038"
                           y3="0.97041"
                           yFract="0.2163621"
                           z3="7.7468"
                           zFract="0.34976167"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05059"
                           xFract="0.80745326"
                           y3="3.26215"
                           yFract="0.72732725"
                           z3="7.9673"
                           zFract="0.35274773"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68875"
                           xFract="0.66383956"
                           y3="2.18465"
                           yFract="0.48708842"
                           z3="9.75351"
                           zFract="0.44269595"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32887"
                           xFract="0.98971605"
                           y3="3.8462"
                           yFract="0.85754673"
                           z3="8.92001"
                           zFract="0.3930037"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.98811"
                           xFract="0.31639381"
                           y3="0.61196"
                           yFract="0.13644228"
                           z3="11.04585"
                           zFract="0.51404855"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.5939"
                           xFract="0.39795459"
                           y3="4.41356"
                           yFract="0.98404502"
                           z3="11.04106"
                           zFract="0.49995457"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.05296"
                           xFract="0.13913613"
                           y3="0.58014"
                           yFract="0.12934771"
                           z3="5.33262"
                           zFract="0.24742362"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34641"
                           xFract="0.14289158"
                           y3="2.79787"
                           yFract="0.62381163"
                           z3="5.54456"
                           zFract="0.24998039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65679"
                           xFract="0.64265432"
                           y3="0.57904"
                           yFract="0.12910245"
                           z3="5.49167"
                           zFract="0.24741122"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93109"
                           xFract="0.64162244"
                           y3="2.80654"
                           yFract="0.62574468"
                           z3="5.72869"
                           zFract="0.25118944"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22888"
                           xFract="0.31420976"
                           y3="1.05074"
                           yFract="0.23427244"
                           z3="7.4835"
                           zFract="0.34465765"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54847"
                           xFract="0.32453039"
                           y3="3.25486"
                           yFract="0.72570188"
                           z3="7.8189"
                           zFract="0.3529828"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8090"
                           xFract="0.82274878"
                           y3="0.96316"
                           yFract="0.21474565"
                           z3="7.74326"
                           zFract="0.34960653"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05141"
                           xFract="0.80820486"
                           y3="3.25681"
                           yFract="0.72613665"
                           z3="7.96438"
                           zFract="0.35261661"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68915"
                           xFract="0.66025295"
                           y3="2.21764"
                           yFract="0.49444385"
                           z3="9.74824"
                           zFract="0.44239122"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32906"
                           xFract="0.98979498"
                           y3="3.84582"
                           yFract="0.85746201"
                           z3="8.9224"
                           zFract="0.39311647"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.98713"
                           xFract="0.31690737"
                           y3="0.60563"
                           yFract="0.13503095"
                           z3="11.06087"
                           zFract="0.51477013"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.59205"
                           xFract="0.39496809"
                           y3="4.43723"
                           yFract="0.98932247"
                           z3="11.06517"
                           zFract="0.50105715"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.05378"
                           xFract="0.13919693"
                           y3="0.58102"
                           yFract="0.12954391"
                           z3="5.33271"
                           zFract="0.24742403"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34641"
                           xFract="0.14280162"
                           y3="2.79868"
                           yFract="0.62399222"
                           z3="5.54424"
                           zFract="0.24996395"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65596"
                           xFract="0.64239501"
                           y3="0.57993"
                           yFract="0.12930089"
                           z3="5.49164"
                           zFract="0.24741071"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93107"
                           xFract="0.64167077"
                           y3="2.80607"
                           yFract="0.62563989"
                           z3="5.72858"
                           zFract="0.25118509"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22886"
                           xFract="0.3141226"
                           y3="1.05149"
                           yFract="0.23443966"
                           z3="7.48426"
                           zFract="0.34469229"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54852"
                           xFract="0.32449785"
                           y3="3.25524"
                           yFract="0.7257866"
                           z3="7.81921"
                           zFract="0.35299664"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80899"
                           xFract="0.82268132"
                           y3="0.96375"
                           yFract="0.21487719"
                           z3="7.74354"
                           zFract="0.34961877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05135"
                           xFract="0.80814551"
                           y3="3.25724"
                           yFract="0.72623252"
                           z3="7.96462"
                           zFract="0.35262738"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68912"
                           xFract="0.66054257"
                           y3="2.21498"
                           yFract="0.49385078"
                           z3="9.74867"
                           zFract="0.44241602"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32905"
                           xFract="0.98978972"
                           y3="3.84585"
                           yFract="0.8574687"
                           z3="8.92221"
                           zFract="0.39310749"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.98721"
                           xFract="0.31686619"
                           y3="0.60614"
                           yFract="0.13514466"
                           z3="11.05966"
                           zFract="0.514712"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.5922"
                           xFract="0.39520921"
                           y3="4.43532"
                           yFract="0.98889662"
                           z3="11.06322"
                           zFract="0.50096797"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.05072"
                           xFract="0.13956603"
                           y3="0.57237"
                           yFract="0.12761531"
                           z3="5.33581"
                           zFract="0.24759347"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34656"
                           xFract="0.14296278"
                           y3="2.79749"
                           yFract="0.6237269"
                           z3="5.54616"
                           zFract="0.25005603"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65872"
                           xFract="0.64388262"
                           y3="0.57134"
                           yFract="0.12738567"
                           z3="5.49525"
                           zFract="0.24758731"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93103"
                           xFract="0.64151421"
                           y3="2.80741"
                           yFract="0.62593866"
                           z3="5.72898"
                           zFract="0.25120183"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22922"
                           xFract="0.31462423"
                           y3="1.0476"
                           yFract="0.23357235"
                           z3="7.47653"
                           zFract="0.34433328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54077"
                           xFract="0.32305619"
                           y3="3.25473"
                           yFract="0.72567289"
                           z3="7.81606"
                           zFract="0.35287134"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80893"
                           xFract="0.82312285"
                           y3="0.95967"
                           yFract="0.21396752"
                           z3="7.74383"
                           zFract="0.34963943"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05903"
                           xFract="0.80974356"
                           y3="3.25622"
                           yFract="0.7260051"
                           z3="7.96305"
                           zFract="0.3525329"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68926"
                           xFract="0.65901255"
                           y3="2.2290"
                           yFract="0.49697667"
                           z3="9.74569"
                           zFract="0.4422517"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32965"
                           xFract="0.98956586"
                           y3="3.84891"
                           yFract="0.85815095"
                           z3="8.91824"
                           zFract="0.39291347"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.98645"
                           xFract="0.31601513"
                           y3="0.61248"
                           yFract="0.13655822"
                           z3="11.06984"
                           zFract="0.51518359"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.59163"
                           xFract="0.39459924"
                           y3="4.43982"
                           yFract="0.98989994"
                           z3="11.07173"
                           zFract="0.50136334"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.04153"
                           xFract="0.14067251"
                           y3="0.54641"
                           yFract="0.12182729"
                           z3="5.34509"
                           zFract="0.24810089"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34701"
                           xFract="0.14344738"
                           y3="2.79391"
                           yFract="0.62292871"
                           z3="5.55194"
                           zFract="0.25033323"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66703"
                           xFract="0.64835015"
                           y3="0.54558"
                           yFract="0.12164223"
                           z3="5.50609"
                           zFract="0.24811745"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93091"
                           xFract="0.64104565"
                           y3="2.81142"
                           yFract="0.62683273"
                           z3="5.73018"
                           zFract="0.25125206"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23031"
                           xFract="0.31612772"
                           y3="1.03596"
                           yFract="0.2309771"
                           z3="7.45334"
                           zFract="0.34325617"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51752"
                           xFract="0.31873344"
                           y3="3.25318"
                           yFract="0.7253273"
                           z3="7.80663"
                           zFract="0.35249639"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80877"
                           xFract="0.8244491"
                           y3="0.94745"
                           yFract="0.21124295"
                           z3="7.74469"
                           zFract="0.34970085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08207"
                           xFract="0.81453882"
                           y3="3.25315"
                           yFract="0.72532062"
                           z3="7.95836"
                           zFract="0.35225041"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68969"
                           xFract="0.6544244"
                           y3="2.27106"
                           yFract="0.50635435"
                           z3="9.73675"
                           zFract="0.4417587"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33148"
                           xFract="0.9889001"
                           y3="3.85809"
                           yFract="0.86019772"
                           z3="8.90634"
                           zFract="0.39233177"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.98419"
                           xFract="0.3134658"
                           y3="0.6315"
                           yFract="0.14079891"
                           z3="11.10039"
                           zFract="0.51659876"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58992"
                           xFract="0.3927693"
                           y3="4.45332"
                           yFract="0.99290989"
                           z3="11.09723"
                           zFract="0.50254804"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.04387"
                           xFract="0.14177128"
                           y3="0.54059"
                           yFract="0.12052966"
                           z3="5.34726"
                           zFract="0.24820617"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34735"
                           xFract="0.14383964"
                           y3="2.79097"
                           yFract="0.62227321"
                           z3="5.54903"
                           zFract="0.25019996"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66464"
                           xFract="0.64851893"
                           y3="0.5399"
                           yFract="0.12037582"
                           z3="5.50797"
                           zFract="0.24822247"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93088"
                           xFract="0.64179508"
                           y3="2.80462"
                           yFract="0.6253166"
                           z3="5.73048"
                           zFract="0.25127765"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23089"
                           xFract="0.31654638"
                           y3="1.0332"
                           yFract="0.23036173"
                           z3="7.4470"
                           zFract="0.34296018"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51486"
                           xFract="0.31857014"
                           y3="3.25002"
                           yFract="0.72462275"
                           z3="7.80238"
                           zFract="0.35230896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80836"
                           xFract="0.82367903"
                           y3="0.95367"
                           yFract="0.21262976"
                           z3="7.74941"
                           zFract="0.34991419"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08485"
                           xFract="0.81544611"
                           y3="3.24982"
                           yFract="0.72457816"
                           z3="7.95545"
                           zFract="0.35211074"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68982"
                           xFract="0.65351217"
                           y3="2.2795"
                           yFract="0.50823612"
                           z3="9.73061"
                           zFract="0.44145473"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33198"
                           xFract="0.98804163"
                           y3="3.86669"
                           yFract="0.86211517"
                           z3="8.90314"
                           zFract="0.39216509"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.98362"
                           xFract="0.31270145"
                           y3="0.63739"
                           yFract="0.14211214"
                           z3="11.10824"
                           zFract="0.51696069"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58922"
                           xFract="0.39171549"
                           y3="4.46159"
                           yFract="0.99475376"
                           z3="11.10763"
                           zFract="0.50302661"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.04894"
                           xFract="0.14415195"
                           y3="0.52798"
                           yFract="0.11771814"
                           z3="5.35196"
                           zFract="0.24843421"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34809"
                           xFract="0.14469017"
                           y3="2.7846"
                           yFract="0.62085295"
                           z3="5.54274"
                           zFract="0.24991189"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65948"
                           xFract="0.64888853"
                           y3="0.52759"
                           yFract="0.11763119"
                           z3="5.51203"
                           zFract="0.24844935"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93081"
                           xFract="0.64341638"
                           y3="2.7899"
                           yFract="0.62203464"
                           z3="5.73111"
                           zFract="0.25133214"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23216"
                           xFract="0.31745717"
                           y3="1.02721"
                           yFract="0.2290262"
                           z3="7.43329"
                           zFract="0.3423201"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50911"
                           xFract="0.31821927"
                           y3="3.24317"
                           yFract="0.72309548"
                           z3="7.79317"
                           zFract="0.35190274"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80747"
                           xFract="0.82201096"
                           y3="0.96714"
                           yFract="0.21563303"
                           z3="7.75964"
                           zFract="0.3503766"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09085"
                           xFract="0.81740796"
                           y3="3.2426"
                           yFract="0.72296839"
                           z3="7.94914"
                           zFract="0.35180797"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69009"
                           xFract="0.65153415"
                           y3="2.29778"
                           yFract="0.51231182"
                           z3="9.71731"
                           zFract="0.44079633"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33307"
                           xFract="0.98618327"
                           y3="3.88532"
                           yFract="0.86626891"
                           z3="8.89621"
                           zFract="0.39180408"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.98238"
                           xFract="0.31104456"
                           y3="0.65015"
                           yFract="0.1449571"
                           z3="11.12523"
                           zFract="0.51774403"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58769"
                           xFract="0.38943279"
                           y3="4.47948"
                           yFract="0.99874251"
                           z3="11.13014"
                           zFract="0.50406248"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.05907"
                           xFract="0.14890915"
                           y3="0.50278"
                           yFract="0.11209956"
                           z3="5.36135"
                           zFract="0.2488898"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34957"
                           xFract="0.14639123"
                           y3="2.77186"
                           yFract="0.61801245"
                           z3="5.53015"
                           zFract="0.24933528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64916"
                           xFract="0.64962772"
                           y3="0.50297"
                           yFract="0.11214193"
                           z3="5.52015"
                           zFract="0.2489031"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93067"
                           xFract="0.64665898"
                           y3="2.76046"
                           yFract="0.61547071"
                           z3="5.73238"
                           zFract="0.25144159"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23468"
                           xFract="0.31927378"
                           y3="1.01524"
                           yFract="0.22635738"
                           z3="7.40585"
                           zFract="0.34103904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49761"
                           xFract="0.31751643"
                           y3="3.22948"
                           yFract="0.72004316"
                           z3="7.77476"
                           zFract="0.35109077"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80569"
                           xFract="0.8186737"
                           y3="0.99409"
                           yFract="0.22164178"
                           z3="7.7801"
                           zFract="0.35130141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10285"
                           xFract="0.82133053"
                           y3="3.22817"
                           yFract="0.71975109"
                           z3="7.93653"
                           zFract="0.35120289"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69063"
                           xFract="0.647577"
                           y3="2.33435"
                           yFract="0.52046545"
                           z3="9.6907"
                           zFract="0.43947904"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33525"
                           xFract="0.98246655"
                           y3="3.92258"
                           yFract="0.87457638"
                           z3="8.88236"
                           zFract="0.39108254"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.9799"
                           xFract="0.3077308"
                           y3="0.67567"
                           yFract="0.15064703"
                           z3="11.15922"
                           zFract="0.51931118"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.00807"
                           xFract="0.38486977"
                           y3="0.03015"
                           yFract="0.00672223"
                           z3="10.85861"
                           zFract="0.50613435"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.05192"
                           xFract="0.14555216"
                           y3="0.52056"
                           yFract="0.11606378"
                           z3="5.35472"
                           zFract="0.24856813"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34853"
                           xFract="0.14519283"
                           y3="2.78084"
                           yFract="0.62001463"
                           z3="5.53903"
                           zFract="0.24974197"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65644"
                           xFract="0.64910712"
                           y3="0.52033"
                           yFract="0.1160125"
                           z3="5.51442"
                           zFract="0.24858293"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93077"
                           xFract="0.64437155"
                           y3="2.78123"
                           yFract="0.62010158"
                           z3="5.73148"
                           zFract="0.25136418"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2329"
                           xFract="0.31799118"
                           y3="1.02369"
                           yFract="0.22824138"
                           z3="7.42521"
                           zFract="0.34194288"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50573"
                           xFract="0.3180134"
                           y3="3.23914"
                           yFract="0.72219695"
                           z3="7.78775"
                           zFract="0.35166368"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80694"
                           xFract="0.82102666"
                           y3="0.97508"
                           yFract="0.21740332"
                           z3="7.76567"
                           zFract="0.35064919"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09438"
                           xFract="0.81856242"
                           y3="3.23835"
                           yFract="0.72202082"
                           z3="7.94542"
                           zFract="0.35162949"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69025"
                           xFract="0.65036783"
                           y3="2.30856"
                           yFract="0.51471533"
                           z3="9.70947"
                           zFract="0.44040821"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33371"
                           xFract="0.98508754"
                           y3="3.8963"
                           yFract="0.868717"
                           z3="8.89213"
                           zFract="0.39159153"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.98165"
                           xFract="0.31006825"
                           y3="0.65767"
                           yFract="0.14663376"
                           z3="11.13525"
                           zFract="0.51820602"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.01022"
                           xFract="0.38808864"
                           y3="0.00491"
                           yFract="0.00109473"
                           z3="10.82685"
                           zFract="0.50467283"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.05287"
                           xFract="0.14606012"
                           y3="0.51764"
                           yFract="0.11541274"
                           z3="5.35504"
                           zFract="0.24858536"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34869"
                           xFract="0.14545366"
                           y3="2.77877"
                           yFract="0.6195531"
                           z3="5.53664"
                           zFract="0.24963228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65556"
                           xFract="0.64926018"
                           y3="0.51742"
                           yFract="0.11536369"
                           z3="5.51463"
                           zFract="0.24860024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93085"
                           xFract="0.64494344"
                           y3="2.77622"
                           yFract="0.61898455"
                           z3="5.73132"
                           zFract="0.25136477"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23312"
                           xFract="0.31819475"
                           y3="1.02224"
                           yFract="0.22791809"
                           z3="7.42292"
                           zFract="0.34183669"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50464"
                           xFract="0.31793817"
                           y3="3.23792"
                           yFract="0.72192494"
                           z3="7.78509"
                           zFract="0.35154344"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80677"
                           xFract="0.8206073"
                           y3="0.97856"
                           yFract="0.21817922"
                           z3="7.76778"
                           zFract="0.35074335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09564"
                           xFract="0.81894818"
                           y3="3.23707"
                           yFract="0.72173543"
                           z3="7.94346"
                           zFract="0.35153558"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69022"
                           xFract="0.64987336"
                           y3="2.31296"
                           yFract="0.51569635"
                           z3="9.7071"
                           zFract="0.4402892"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33397"
                           xFract="0.98453252"
                           y3="3.90175"
                           yFract="0.86993213"
                           z3="8.89025"
                           zFract="0.39149304"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.98115"
                           xFract="0.30914639"
                           y3="0.6651"
                           yFract="0.14829035"
                           z3="11.14151"
                           zFract="0.51849021"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.00995"
                           xFract="0.38787318"
                           y3="0.00638"
                           yFract="0.00142248"
                           z3="10.83143"
                           zFract="0.5048871"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.05436"
                           xFract="0.14685574"
                           y3="0.51307"
                           yFract="0.11439382"
                           z3="5.35554"
                           zFract="0.24861227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34894"
                           xFract="0.14586405"
                           y3="2.77551"
                           yFract="0.61882625"
                           z3="5.53291"
                           zFract="0.24946114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65418"
                           xFract="0.64949872"
                           y3="0.51287"
                           yFract="0.11434923"
                           z3="5.51496"
                           zFract="0.24862738"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93097"
                           xFract="0.64583737"
                           y3="2.76838"
                           yFract="0.61723655"
                           z3="5.73105"
                           zFract="0.25136479"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23347"
                           xFract="0.31851342"
                           y3="1.01998"
                           yFract="0.22741421"
                           z3="7.41933"
                           zFract="0.34167019"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50294"
                           xFract="0.31782053"
                           y3="3.23602"
                           yFract="0.72150132"
                           z3="7.78093"
                           zFract="0.35135538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80649"
                           xFract="0.81994787"
                           y3="0.98401"
                           yFract="0.21939435"
                           z3="7.77108"
                           zFract="0.35089065"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09761"
                           xFract="0.81955116"
                           y3="3.23507"
                           yFract="0.72128951"
                           z3="7.94038"
                           zFract="0.35138801"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69019"
                           xFract="0.64910123"
                           y3="2.31986"
                           yFract="0.51723477"
                           z3="9.70338"
                           zFract="0.44010237"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33437"
                           xFract="0.98366138"
                           y3="3.91029"
                           yFract="0.87183621"
                           z3="8.8873"
                           zFract="0.39133853"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.98038"
                           xFract="0.30770587"
                           y3="0.67673"
                           yFract="0.15088337"
                           z3="11.15133"
                           zFract="0.51893602"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.00954"
                           xFract="0.38753958"
                           y3="0.00867"
                           yFract="0.00193306"
                           z3="10.83861"
                           zFract="0.50522299"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.05465"
                           xFract="0.14701065"
                           y3="0.51218"
                           yFract="0.11419538"
                           z3="5.35564"
                           zFract="0.24861763"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34899"
                           xFract="0.14594369"
                           y3="2.77488"
                           yFract="0.61868579"
                           z3="5.53218"
                           zFract="0.24942763"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65391"
                           xFract="0.64954536"
                           y3="0.51198"
                           yFract="0.11415079"
                           z3="5.51502"
                           zFract="0.24863247"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93099"
                           xFract="0.64601116"
                           y3="2.76685"
                           yFract="0.61689542"
                           z3="5.7310"
                           zFract="0.25136493"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23353"
                           xFract="0.31857499"
                           y3="1.01953"
                           yFract="0.22731387"
                           z3="7.41863"
                           zFract="0.34163776"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5026"
                           xFract="0.317797"
                           y3="3.23564"
                           yFract="0.7214166"
                           z3="7.78012"
                           zFract="0.3513188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80644"
                           xFract="0.81982048"
                           y3="0.98507"
                           yFract="0.21963069"
                           z3="7.77172"
                           zFract="0.3509192"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0980"
                           xFract="0.81966987"
                           y3="3.23468"
                           yFract="0.72120255"
                           z3="7.93977"
                           zFract="0.35135878"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69018"
                           xFract="0.64894936"
                           y3="2.32121"
                           yFract="0.51753576"
                           z3="9.70266"
                           zFract="0.4400662"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33445"
                           xFract="0.98349026"
                           y3="3.91197"
                           yFract="0.87221078"
                           z3="8.88673"
                           zFract="0.39130861"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.98023"
                           xFract="0.30742365"
                           y3="0.67901"
                           yFract="0.15139171"
                           z3="11.15325"
                           zFract="0.51902317"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.00946"
                           xFract="0.38747413"
                           y3="0.00912"
                           yFract="0.00203339"
                           z3="10.84002"
                           zFract="0.50528895"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.05442"
                           xFract="0.14712167"
                           y3="0.51078"
                           yFract="0.11388324"
                           z3="5.35452"
                           zFract="0.24856782"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34904"
                           xFract="0.14616104"
                           y3="2.77301"
                           yFract="0.61826885"
                           z3="5.52993"
                           zFract="0.24932452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65436"
                           xFract="0.64979562"
                           y3="0.51051"
                           yFract="0.11382304"
                           z3="5.51392"
                           zFract="0.24858176"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93117"
                           xFract="0.64652797"
                           y3="2.76251"
                           yFract="0.61592778"
                           z3="5.73037"
                           zFract="0.25134195"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23347"
                           xFract="0.31863669"
                           y3="1.01887"
                           yFract="0.22716672"
                           z3="7.41933"
                           zFract="0.34167204"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5023"
                           xFract="0.31768902"
                           y3="3.23609"
                           yFract="0.72151693"
                           z3="7.77821"
                           zFract="0.35122886"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80643"
                           xFract="0.81966972"
                           y3="0.98641"
                           yFract="0.21992946"
                           z3="7.77168"
                           zFract="0.3509151"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09856"
                           xFract="0.81972594"
                           y3="3.23515"
                           yFract="0.72130735"
                           z3="7.93818"
                           zFract="0.35128141"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68997"
                           xFract="0.64863444"
                           y3="2.32368"
                           yFract="0.51808647"
                           z3="9.70318"
                           zFract="0.4400872"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33458"
                           xFract="0.98309224"
                           y3="3.91578"
                           yFract="0.87306025"
                           z3="8.88537"
                           zFract="0.39123775"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97999"
                           xFract="0.30699964"
                           y3="0.68241"
                           yFract="0.15214978"
                           z3="11.15644"
                           zFract="0.51916859"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.00918"
                           xFract="0.38705683"
                           y3="0.01239"
                           yFract="0.00276247"
                           z3="10.84426"
                           zFract="0.50548421"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.05374"
                           xFract="0.14745556"
                           y3="0.50659"
                           yFract="0.11294904"
                           z3="5.35117"
                           zFract="0.24841883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34919"
                           xFract="0.14681088"
                           y3="2.76742"
                           yFract="0.61702251"
                           z3="5.52317"
                           zFract="0.24901469"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6557"
                           xFract="0.65054447"
                           y3="0.5061"
                           yFract="0.11283979"
                           z3="5.51061"
                           zFract="0.2484292"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9317"
                           xFract="0.64807647"
                           y3="2.74949"
                           yFract="0.61302485"
                           z3="5.72849"
                           zFract="0.25127353"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23326"
                           xFract="0.318816"
                           y3="1.01689"
                           yFract="0.22672526"
                           z3="7.42142"
                           zFract="0.3417745"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50139"
                           xFract="0.31736205"
                           y3="3.23745"
                           yFract="0.72182015"
                           z3="7.77249"
                           zFract="0.35095952"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8064"
                           xFract="0.81921857"
                           y3="0.99042"
                           yFract="0.22082352"
                           z3="7.77154"
                           zFract="0.35090189"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10027"
                           xFract="0.81989771"
                           y3="3.23658"
                           yFract="0.72162618"
                           z3="7.93339"
                           zFract="0.35104824"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68933"
                           xFract="0.64768996"
                           y3="2.33107"
                           yFract="0.51973414"
                           z3="9.70475"
                           zFract="0.44015073"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33496"
                           xFract="0.98189516"
                           y3="3.92722"
                           yFract="0.87561091"
                           z3="8.88129"
                           zFract="0.39102518"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97928"
                           xFract="0.30572843"
                           y3="0.69262"
                           yFract="0.15442619"
                           z3="11.16603"
                           zFract="0.51960575"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.00834"
                           xFract="0.3858038"
                           y3="0.02221"
                           yFract="0.00495193"
                           z3="10.85699"
                           zFract="0.50607045"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.05238"
                           xFract="0.14812222"
                           y3="0.49822"
                           yFract="0.11108287"
                           z3="5.34445"
                           zFract="0.24811989"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34948"
                           xFract="0.14810973"
                           y3="2.75623"
                           yFract="0.61452759"
                           z3="5.50966"
                           zFract="0.24839555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65838"
                           xFract="0.65204216"
                           y3="0.49728"
                           yFract="0.11087329"
                           z3="5.50398"
                           zFract="0.24812359"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93277"
                           xFract="0.65117539"
                           y3="2.72345"
                           yFract="0.60721898"
                           z3="5.72471"
                           zFract="0.2511357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23284"
                           xFract="0.31917461"
                           y3="1.01293"
                           yFract="0.22584234"
                           z3="7.4256"
                           zFract="0.34197941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49958"
                           xFract="0.31671003"
                           y3="3.24017"
                           yFract="0.7224266"
                           z3="7.76105"
                           zFract="0.35042081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80636"
                           xFract="0.81832011"
                           y3="0.99844"
                           yFract="0.22261166"
                           z3="7.77125"
                           zFract="0.35087494"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10367"
                           xFract="0.82023739"
                           y3="3.23944"
                           yFract="0.72226384"
                           z3="7.92382"
                           zFract="0.35058243"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68805"
                           xFract="0.64579989"
                           y3="2.34586"
                           yFract="0.52303171"
                           z3="9.70789"
                           zFract="0.44027777"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33571"
                           xFract="0.97949794"
                           y3="3.95011"
                           yFract="0.88071445"
                           z3="8.87314"
                           zFract="0.39060052"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97785"
                           xFract="0.30318297"
                           y3="0.71305"
                           yFract="0.15898125"
                           z3="11.1852"
                           zFract="0.52047962"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.00667"
                           xFract="0.38329968"
                           y3="0.04185"
                           yFract="0.00933085"
                           z3="10.88244"
                           zFract="0.50724242"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.04966"
                           xFract="0.14945666"
                           y3="0.48147"
                           yFract="0.1073483"
                           z3="5.33103"
                           zFract="0.24752297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35006"
                           xFract="0.15070743"
                           y3="2.73385"
                           yFract="0.60953776"
                           z3="5.48263"
                           zFract="0.2471568"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66374"
                           xFract="0.65503865"
                           y3="0.47963"
                           yFract="0.10693805"
                           z3="5.49073"
                           zFract="0.24751287"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93492"
                           xFract="0.65737517"
                           y3="2.67137"
                           yFract="0.59560725"
                           z3="5.71717"
                           zFract="0.25086097"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23201"
                           xFract="0.31989487"
                           y3="1.0050"
                           yFract="0.22407427"
                           z3="7.43396"
                           zFract="0.34238922"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49595"
                           xFract="0.31540518"
                           y3="3.2456"
                           yFract="0.72363727"
                           z3="7.73816"
                           zFract="0.34934296"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80626"
                           xFract="0.81651934"
                           y3="1.01448"
                           yFract="0.22618793"
                           z3="7.77069"
                           zFract="0.35082204"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11049"
                           xFract="0.82092062"
                           y3="3.24516"
                           yFract="0.72353917"
                           z3="7.90467"
                           zFract="0.34965029"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68551"
                           xFract="0.64202361"
                           y3="2.37544"
                           yFract="0.52962686"
                           z3="9.71417"
                           zFract="0.44053179"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33722"
                           xFract="0.97470655"
                           y3="3.99588"
                           yFract="0.89091931"
                           z3="8.85683"
                           zFract="0.38975071"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97499"
                           xFract="0.29809316"
                           y3="0.7539"
                           yFract="0.16808915"
                           z3="11.22355"
                           zFract="0.52222783"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.00334"
                           xFract="0.37829559"
                           y3="0.08111"
                           yFract="0.01808424"
                           z3="10.93335"
                           zFract="0.50958685"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.05133"
                           xFract="0.14863891"
                           y3="0.49174"
                           yFract="0.10963809"
                           z3="5.33926"
                           zFract="0.24788904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34971"
                           xFract="0.14911599"
                           y3="2.74757"
                           yFract="0.61259676"
                           z3="5.4992"
                           zFract="0.24791617"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66045"
                           xFract="0.65320091"
                           y3="0.49045"
                           yFract="0.10935047"
                           z3="5.49886"
                           zFract="0.24788762"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9336"
                           xFract="0.65357487"
                           y3="2.70329"
                           yFract="0.60272412"
                           z3="5.72179"
                           zFract="0.2510293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23252"
                           xFract="0.3194537"
                           y3="1.00986"
                           yFract="0.22515786"
                           z3="7.42884"
                           zFract="0.34213822"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49818"
                           xFract="0.31620614"
                           y3="3.24227"
                           yFract="0.72289482"
                           z3="7.75219"
                           zFract="0.35000359"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80632"
                           xFract="0.81762379"
                           y3="1.00464"
                           yFract="0.22399401"
                           z3="7.77104"
                           zFract="0.3508548"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10631"
                           xFract="0.82050122"
                           y3="3.24166"
                           yFract="0.72275881"
                           z3="7.91641"
                           zFract="0.35022173"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68707"
                           xFract="0.64433876"
                           y3="2.35731"
                           yFract="0.5255846"
                           z3="9.71032"
                           zFract="0.44037605"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3363"
                           xFract="0.97764509"
                           y3="3.96782"
                           yFract="0.88466306"
                           z3="8.86683"
                           zFract="0.39027172"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97674"
                           xFract="0.30121359"
                           y3="0.72885"
                           yFract="0.16250401"
                           z3="11.20004"
                           zFract="0.52115613"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.00538"
                           xFract="0.38136325"
                           y3="0.05704"
                           yFract="0.01271761"
                           z3="10.90214"
                           zFract="0.50814962"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.05324"
                           xFract="0.14948573"
                           y3="0.48744"
                           yFract="0.10867937"
                           z3="5.33917"
                           zFract="0.24788646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34976"
                           xFract="0.14966875"
                           y3="2.74268"
                           yFract="0.61150649"
                           z3="5.50036"
                           zFract="0.24797888"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65884"
                           xFract="0.653345"
                           y3="0.48635"
                           yFract="0.10843634"
                           z3="5.49866"
                           zFract="0.24788968"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93363"
                           xFract="0.65359621"
                           y3="2.70315"
                           yFract="0.6026929"
                           z3="5.72047"
                           zFract="0.25096721"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23223"
                           xFract="0.31919661"
                           y3="1.01167"
                           yFract="0.22556141"
                           z3="7.43062"
                           zFract="0.34221996"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49874"
                           xFract="0.3157491"
                           y3="3.24736"
                           yFract="0.72402968"
                           z3="7.75012"
                           zFract="0.34989588"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80679"
                           xFract="0.81757583"
                           y3="1.00589"
                           yFract="0.22427271"
                           z3="7.76626"
                           zFract="0.35062598"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10604"
                           xFract="0.81986262"
                           y3="3.24694"
                           yFract="0.72393604"
                           z3="7.91425"
                           zFract="0.35011185"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68631"
                           xFract="0.64383865"
                           y3="2.36049"
                           yFract="0.52629361"
                           z3="9.71305"
                           zFract="0.44050165"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3365"
                           xFract="0.97747052"
                           y3="3.96974"
                           yFract="0.88509115"
                           z3="8.86364"
                           zFract="0.39011753"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97632"
                           xFract="0.30029165"
                           y3="0.73642"
                           yFract="0.16419182"
                           z3="11.20571"
                           zFract="0.52141204"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.00485"
                           xFract="0.38051334"
                           y3="0.06377"
                           yFract="0.01421813"
                           z3="10.91057"
                           zFract="0.50853738"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.05898"
                           xFract="0.15202592"
                           y3="0.47456"
                           yFract="0.10580765"
                           z3="5.33891"
                           zFract="0.24787915"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34991"
                           xFract="0.15132704"
                           y3="2.72801"
                           yFract="0.60823568"
                           z3="5.50383"
                           zFract="0.24816656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65398"
                           xFract="0.65377038"
                           y3="0.47406"
                           yFract="0.10569617"
                           z3="5.49806"
                           zFract="0.24789594"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93371"
                           xFract="0.65366166"
                           y3="2.7027"
                           yFract="0.60259257"
                           z3="5.71648"
                           zFract="0.2507796"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23137"
                           xFract="0.31842728"
                           y3="1.0171"
                           yFract="0.22677208"
                           z3="7.43595"
                           zFract="0.34246468"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50044"
                           xFract="0.31438406"
                           y3="3.26261"
                           yFract="0.72742981"
                           z3="7.7439"
                           zFract="0.34957223"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80819"
                           xFract="0.81743001"
                           y3="1.00964"
                           yFract="0.2251088"
                           z3="7.75192"
                           zFract="0.34993955"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10525"
                           xFract="0.81795066"
                           y3="3.26278"
                           yFract="0.72746772"
                           z3="7.90777"
                           zFract="0.34978214"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68403"
                           xFract="0.64233611"
                           y3="2.37005"
                           yFract="0.5284251"
                           z3="9.72124"
                           zFract="0.44087841"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33712"
                           xFract="0.97695289"
                           y3="3.97548"
                           yFract="0.88637093"
                           z3="8.85409"
                           zFract="0.38965588"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97507"
                           xFract="0.29752777"
                           y3="0.75913"
                           yFract="0.16925523"
                           z3="11.22272"
                           zFract="0.52217973"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.00324"
                           xFract="0.37795973"
                           y3="0.08396"
                           yFract="0.01871968"
                           z3="10.93586"
                           zFract="0.50970072"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.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="1.07045"
                           xFract="0.15710437"
                           y3="0.4488"
                           yFract="0.10006421"
                           z3="5.33838"
                           zFract="0.24786409"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35021"
                           xFract="0.15464249"
                           y3="2.69868"
                           yFract="0.60169628"
                           z3="5.51079"
                           zFract="0.24854284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64428"
                           xFract="0.65462499"
                           y3="0.44948"
                           yFract="0.10021582"
                           z3="5.49686"
                           zFract="0.2479084"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93388"
                           xFract="0.65379226"
                           y3="2.70182"
                           yFract="0.60239637"
                           z3="5.70852"
                           zFract="0.25040527"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22964"
                           xFract="0.31688669"
                           y3="1.02796"
                           yFract="0.22919342"
                           z3="7.44662"
                           zFract="0.34295462"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50385"
                           xFract="0.31165369"
                           y3="3.29313"
                           yFract="0.73423454"
                           z3="7.73146"
                           zFract="0.34892488"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8110"
                           xFract="0.81714141"
                           y3="1.01713"
                           yFract="0.22677877"
                           z3="7.72325"
                           zFract="0.34856716"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10365"
                           xFract="0.81412066"
                           y3="3.29448"
                           yFract="0.73453553"
                           z3="7.8948"
                           zFract="0.34912229"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67948"
                           xFract="0.63933406"
                           y3="2.38916"
                           yFract="0.53268586"
                           z3="9.73762"
                           zFract="0.44163194"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33836"
                           xFract="0.97591762"
                           y3="3.98696"
                           yFract="0.88893051"
                           z3="8.83499"
                           zFract="0.38873257"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97255"
                           xFract="0.29199724"
                           y3="0.80454"
                           yFract="0.17937982"
                           z3="11.25674"
                           zFract="0.52371519"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.00004"
                           xFract="0.3728575"
                           y3="0.12433"
                           yFract="0.02772055"
                           z3="10.98643"
                           zFract="0.51202689"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.69">
                  <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="1.06293"
                           xFract="0.1537758"
                           y3="0.46568"
                           yFract="0.10382777"
                           z3="5.33873"
                           zFract="0.2478741"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35001"
                           xFract="0.15246921"
                           y3="2.7179"
                           yFract="0.60598156"
                           z3="5.50623"
                           zFract="0.24829631"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65064"
                           xFract="0.65406535"
                           y3="0.46559"
                           yFract="0.1038077"
                           z3="5.49765"
                           zFract="0.24790039"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93377"
                           xFract="0.65370658"
                           y3="2.7024"
                           yFract="0.60252568"
                           z3="5.71374"
                           zFract="0.25065074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23077"
                           xFract="0.31789591"
                           y3="1.02084"
                           yFract="0.22760595"
                           z3="7.43963"
                           zFract="0.34263368"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50162"
                           xFract="0.31344381"
                           y3="3.27313"
                           yFract="0.72977535"
                           z3="7.73961"
                           zFract="0.34934899"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80916"
                           xFract="0.817331"
                           y3="1.01222"
                           yFract="0.22568404"
                           z3="7.74204"
                           zFract="0.34946661"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1047"
                           xFract="0.81663153"
                           y3="3.2737"
                           yFract="0.72990243"
                           z3="7.9033"
                           zFract="0.34955473"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68246"
                           xFract="0.64130068"
                           y3="2.37664"
                           yFract="0.52989441"
                           z3="9.72689"
                           zFract="0.44113833"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33755"
                           xFract="0.97659732"
                           y3="3.97943"
                           yFract="0.88725162"
                           z3="8.84751"
                           zFract="0.3893378"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.9742"
                           xFract="0.29562256"
                           y3="0.77477"
                           yFract="0.17274231"
                           z3="11.23444"
                           zFract="0.52270872"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.00214"
                           xFract="0.37620219"
                           y3="0.09787"
                           yFract="0.02182104"
                           z3="10.95329"
                           zFract="0.51050248"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.70">
                  <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="1.0631"
                           xFract="0.15422515"
                           y3="0.46193"
                           yFract="0.10299167"
                           z3="5.33951"
                           zFract="0.24791665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35007"
                           xFract="0.15307277"
                           y3="2.71257"
                           yFract="0.60479318"
                           z3="5.50892"
                           zFract="0.24843188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65054"
                           xFract="0.65443363"
                           y3="0.4621"
                           yFract="0.10302957"
                           z3="5.49859"
                           zFract="0.24795083"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93388"
                           xFract="0.65373229"
                           y3="2.70236"
                           yFract="0.60251677"
                           z3="5.71206"
                           zFract="0.25057128"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23058"
                           xFract="0.31707064"
                           y3="1.02794"
                           yFract="0.22918896"
                           z3="7.44224"
                           zFract="0.34274543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50554"
                           xFract="0.3137452"
                           y3="3.27724"
                           yFract="0.73069171"
                           z3="7.74045"
                           zFract="0.34937042"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80938"
                           xFract="0.81650835"
                           y3="1.02001"
                           yFract="0.22742089"
                           z3="7.73776"
                           zFract="0.34925116"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10071"
                           xFract="0.81537703"
                           y3="3.27805"
                           yFract="0.73087231"
                           z3="7.90312"
                           zFract="0.34955049"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68201"
                           xFract="0.64089049"
                           y3="2.37955"
                           yFract="0.53054322"
                           z3="9.72354"
                           zFract="0.44097682"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33767"
                           xFract="0.97653611"
                           y3="3.98019"
                           yFract="0.88742107"
                           z3="8.84446"
                           zFract="0.38919238"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97353"
                           xFract="0.29395926"
                           y3="0.78858"
                           yFract="0.17582138"
                           z3="11.24317"
                           zFract="0.5230992"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.00148"
                           xFract="0.37529827"
                           y3="0.10486"
                           yFract="0.02337953"
                           z3="10.96418"
                           zFract="0.51100617"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.71">
                  <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="1.06331"
                           xFract="0.15476331"
                           y3="0.45745"
                           yFract="0.10199281"
                           z3="5.34044"
                           zFract="0.24796737"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35015"
                           xFract="0.1537957"
                           y3="2.7062"
                           yFract="0.60337293"
                           z3="5.51215"
                           zFract="0.24859458"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65043"
                           xFract="0.6548766"
                           y3="0.45792"
                           yFract="0.1020976"
                           z3="5.49972"
                           zFract="0.24801141"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93402"
                           xFract="0.65376379"
                           y3="2.70232"
                           yFract="0.60250785"
                           z3="5.71005"
                           zFract="0.25047617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23036"
                           xFract="0.31608519"
                           y3="1.03643"
                           yFract="0.23108189"
                           z3="7.44536"
                           zFract="0.34287899"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51023"
                           xFract="0.31410437"
                           y3="3.28217"
                           yFract="0.7317909"
                           z3="7.74146"
                           zFract="0.34939627"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80963"
                           xFract="0.8155227"
                           y3="1.02932"
                           yFract="0.22949665"
                           z3="7.73264"
                           zFract="0.34899349"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09594"
                           xFract="0.81387843"
                           y3="3.28324"
                           yFract="0.73202947"
                           z3="7.90291"
                           zFract="0.34954569"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68146"
                           xFract="0.64039544"
                           y3="2.38305"
                           yFract="0.53132358"
                           z3="9.71954"
                           zFract="0.44078396"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33782"
                           xFract="0.97646405"
                           y3="3.9811"
                           yFract="0.88762397"
                           z3="8.84081"
                           zFract="0.38901833"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97273"
                           xFract="0.29196985"
                           y3="0.8051"
                           yFract="0.17950467"
                           z3="11.25362"
                           zFract="0.52356663"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.00069"
                           xFract="0.37421706"
                           y3="0.11322"
                           yFract="0.02524347"
                           z3="10.97721"
                           zFract="0.51160885"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.72">
                  <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="1.06277"
                           xFract="0.15482329"
                           y3="0.45597"
                           yFract="0.10166283"
                           z3="5.34113"
                           zFract="0.24800394"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35016"
                           xFract="0.15405974"
                           y3="2.70384"
                           yFract="0.60284675"
                           z3="5.51364"
                           zFract="0.24866874"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65087"
                           xFract="0.65511271"
                           y3="0.45656"
                           yFract="0.10179438"
                           z3="5.50052"
                           zFract="0.24805013"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93411"
                           xFract="0.65380452"
                           y3="2.70211"
                           yFract="0.60246103"
                           z3="5.70902"
                           zFract="0.2504277"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23031"
                           xFract="0.31553687"
                           y3="1.04128"
                           yFract="0.23216324"
                           z3="7.44671"
                           zFract="0.34293469"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51236"
                           xFract="0.31428627"
                           y3="3.28424"
                           yFract="0.73225243"
                           z3="7.74262"
                           zFract="0.34944136"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80969"
                           xFract="0.81502008"
                           y3="1.03395"
                           yFract="0.23052895"
                           z3="7.73094"
                           zFract="0.34890543"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09375"
                           xFract="0.81321848"
                           y3="3.28537"
                           yFract="0.73250437"
                           z3="7.90343"
                           zFract="0.34957297"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68134"
                           xFract="0.64020454"
                           y3="2.38456"
                           yFract="0.53166025"
                           z3="9.7167"
                           zFract="0.44064788"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33785"
                           xFract="0.97642209"
                           y3="3.98153"
                           yFract="0.88771984"
                           z3="8.83909"
                           zFract="0.38893642"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97248"
                           xFract="0.29140952"
                           y3="0.80971"
                           yFract="0.18053252"
                           z3="11.25718"
                           zFract="0.52372751"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.00017"
                           xFract="0.3732869"
                           y3="0.12069"
                           yFract="0.02690898"
                           z3="10.98487"
                           zFract="0.51195904"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.73">
                  <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="1.06199"
                           xFract="0.15491349"
                           y3="0.4538"
                           yFract="0.10117901"
                           z3="5.34213"
                           zFract="0.24805696"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35018"
                           xFract="0.15444677"
                           y3="2.70039"
                           yFract="0.60207754"
                           z3="5.51584"
                           zFract="0.24877818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65152"
                           xFract="0.6554605"
                           y3="0.45456"
                           yFract="0.10134846"
                           z3="5.5017"
                           zFract="0.24810723"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93423"
                           xFract="0.65386215"
                           y3="2.7018"
                           yFract="0.60239191"
                           z3="5.70751"
                           zFract="0.25035668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23024"
                           xFract="0.31473257"
                           y3="1.0484"
                           yFract="0.23375071"
                           z3="7.4487"
                           zFract="0.34301683"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51548"
                           xFract="0.31455071"
                           y3="3.28729"
                           yFract="0.73293245"
                           z3="7.74433"
                           zFract="0.34950789"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80979"
                           xFract="0.81428308"
                           y3="1.04076"
                           yFract="0.2320473"
                           z3="7.72844"
                           zFract="0.34877589"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09053"
                           xFract="0.81224834"
                           y3="3.2885"
                           yFract="0.73320223"
                           z3="7.90419"
                           zFract="0.34961287"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68115"
                           xFract="0.63992125"
                           y3="2.38678"
                           yFract="0.53215522"
                           z3="9.71253"
                           zFract="0.44044811"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33789"
                           xFract="0.97636096"
                           y3="3.98215"
                           yFract="0.88785807"
                           z3="8.83658"
                           zFract="0.38881693"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97212"
                           xFract="0.29058914"
                           y3="0.81647"
                           yFract="0.18203972"
                           z3="11.26241"
                           zFract="0.52396385"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.99939"
                           xFract="0.37191775"
                           y3="0.13166"
                           yFract="0.02935484"
                           z3="10.99612"
                           zFract="0.5124734"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.74">
                  <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="1.06042"
                           xFract="0.15509198"
                           y3="0.44946"
                           yFract="0.10021137"
                           z3="5.34414"
                           zFract="0.24816351"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35021"
                           xFract="0.15522112"
                           y3="2.69347"
                           yFract="0.60053466"
                           z3="5.52023"
                           zFract="0.24899663"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65282"
                           xFract="0.65615719"
                           y3="0.45055"
                           yFract="0.10045439"
                           z3="5.50406"
                           zFract="0.24822145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93448"
                           xFract="0.65397934"
                           y3="2.70118"
                           yFract="0.60225367"
                           z3="5.7045"
                           zFract="0.25021507"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2301"
                           xFract="0.31312398"
                           y3="1.06264"
                           yFract="0.23692566"
                           z3="7.45267"
                           zFract="0.34318063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52173"
                           xFract="0.31508154"
                           y3="3.29339"
                           yFract="0.7342925"
                           z3="7.74774"
                           zFract="0.34964045"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80997"
                           xFract="0.81280521"
                           y3="1.05438"
                           yFract="0.23508401"
                           z3="7.72344"
                           zFract="0.34851688"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08411"
                           xFract="0.81031302"
                           y3="3.29475"
                           yFract="0.73459573"
                           z3="7.90571"
                           zFract="0.34969262"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68078"
                           xFract="0.6393566"
                           y3="2.39122"
                           yFract="0.53314516"
                           z3="9.70419"
                           zFract="0.44004854"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33799"
                           xFract="0.97624147"
                           y3="3.9834"
                           yFract="0.88813677"
                           z3="8.83155"
                           zFract="0.38857739"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97139"
                           xFract="0.28894423"
                           y3="0.83001"
                           yFract="0.18505859"
                           z3="11.27288"
                           zFract="0.524437"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.99784"
                           xFract="0.36918138"
                           y3="0.1536"
                           yFract="0.03424658"
                           z3="11.01863"
                           zFract="0.51350257"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.75">
                  <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="1.06156"
                           xFract="0.15496142"
                           y3="0.45262"
                           yFract="0.10091592"
                           z3="5.34268"
                           zFract="0.2480861"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35019"
                           xFract="0.15465862"
                           y3="2.6985"
                           yFract="0.60165614"
                           z3="5.51703"
                           zFract="0.24883741"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65187"
                           xFract="0.65565033"
                           y3="0.45346"
                           yFract="0.1011032"
                           z3="5.50234"
                           zFract="0.24813823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9343"
                           xFract="0.65389456"
                           y3="2.70163"
                           yFract="0.60235401"
                           z3="5.70669"
                           zFract="0.25031809"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2302"
                           xFract="0.31429392"
                           y3="1.05228"
                           yFract="0.2346158"
                           z3="7.44978"
                           zFract="0.34306138"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51718"
                           xFract="0.31469501"
                           y3="3.28895"
                           yFract="0.73330256"
                           z3="7.74526"
                           zFract="0.34954406"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80984"
                           xFract="0.8138807"
                           y3="1.04447"
                           yFract="0.23287448"
                           z3="7.72708"
                           zFract="0.34870543"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08878"
                           xFract="0.8117212"
                           y3="3.2902"
                           yFract="0.73358126"
                           z3="7.9046"
                           zFract="0.34963441"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68105"
                           xFract="0.63976753"
                           y3="2.38799"
                           yFract="0.532425"
                           z3="9.71026"
                           zFract="0.44033935"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33792"
                           xFract="0.976329"
                           y3="3.98249"
                           yFract="0.88793388"
                           z3="8.83521"
                           zFract="0.38875168"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97192"
                           xFract="0.29014065"
                           y3="0.82016"
                           yFract="0.18286244"
                           z3="11.26527"
                           zFract="0.52409311"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.99897"
                           xFract="0.37117128"
                           y3="0.13765"
                           yFract="0.03069037"
                           z3="11.00226"
                           zFract="0.51275411"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.76">
                  <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="1.06053"
                           xFract="0.15478117"
                           y3="0.45245"
                           yFract="0.10087801"
                           z3="5.34361"
                           zFract="0.24813321"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35014"
                           xFract="0.15471003"
                           y3="2.69795"
                           yFract="0.60153352"
                           z3="5.51785"
                           zFract="0.24887714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65268"
                           xFract="0.65583025"
                           y3="0.45325"
                           yFract="0.10105638"
                           z3="5.50331"
                           zFract="0.24818198"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93442"
                           xFract="0.65396329"
                           y3="2.70122"
                           yFract="0.60226259"
                           z3="5.70576"
                           zFract="0.25027458"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2302"
                           xFract="0.31381191"
                           y3="1.05662"
                           yFract="0.23558344"
                           z3="7.45053"
                           zFract="0.3430895"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51775"
                           xFract="0.31458197"
                           y3="3.29096"
                           yFract="0.73375071"
                           z3="7.7467"
                           zFract="0.34960696"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80985"
                           xFract="0.81361276"
                           y3="1.0469"
                           yFract="0.23341627"
                           z3="7.72675"
                           zFract="0.34868578"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08813"
                           xFract="0.81138008"
                           y3="3.29214"
                           yFract="0.73401381"
                           z3="7.90555"
                           zFract="0.34967784"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6810"
                           xFract="0.63962792"
                           y3="2.38916"
                           yFract="0.53268586"
                           z3="9.70795"
                           zFract="0.44022862"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3379"
                           xFract="0.97623406"
                           y3="3.98331"
                           yFract="0.88811671"
                           z3="8.83362"
                           zFract="0.3886754"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97164"
                           xFract="0.28941126"
                           y3="0.82624"
                           yFract="0.18421804"
                           z3="11.26891"
                           zFract="0.52425539"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.99861"
                           xFract="0.37064411"
                           y3="0.14177"
                           yFract="0.03160896"
                           z3="11.00785"
                           zFract="0.51301183"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.77">
                  <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="1.05746"
                           xFract="0.15424207"
                           y3="0.45196"
                           yFract="0.10076876"
                           z3="5.34641"
                           zFract="0.2482749"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3500"
                           xFract="0.15486511"
                           y3="2.69631"
                           yFract="0.60116786"
                           z3="5.52029"
                           zFract="0.24899532"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65512"
                           xFract="0.65637083"
                           y3="0.45263"
                           yFract="0.10091815"
                           z3="5.50621"
                           zFract="0.24831271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93477"
                           xFract="0.65416979"
                           y3="2.69997"
                           yFract="0.60198389"
                           z3="5.70296"
                           zFract="0.25014364"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23019"
                           xFract="0.31236284"
                           y3="1.06965"
                           yFract="0.2384886"
                           z3="7.45276"
                           zFract="0.34317291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51945"
                           xFract="0.31424315"
                           y3="3.29697"
                           yFract="0.7350907"
                           z3="7.75103"
                           zFract="0.34979617"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8099"
                           xFract="0.81281611"
                           y3="1.05416"
                           yFract="0.23503496"
                           z3="7.72576"
                           zFract="0.34862683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08617"
                           xFract="0.81035477"
                           y3="3.29796"
                           yFract="0.73531143"
                           z3="7.90838"
                           zFract="0.3498072"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68084"
                           xFract="0.63920605"
                           y3="2.39268"
                           yFract="0.53347068"
                           z3="9.70103"
                           zFract="0.43989693"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33785"
                           xFract="0.97595341"
                           y3="3.98575"
                           yFract="0.88866073"
                           z3="8.82885"
                           zFract="0.38844657"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97079"
                           xFract="0.28722449"
                           y3="0.84445"
                           yFract="0.18827813"
                           z3="11.27984"
                           zFract="0.52474277"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.99753"
                           xFract="0.36906036"
                           y3="0.15415"
                           yFract="0.0343692"
                           z3="11.02462"
                           zFract="0.51378497"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.78">
                  <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="1.05131"
                           xFract="0.15316416"
                           y3="0.45096"
                           yFract="0.1005458"
                           z3="5.3520"
                           zFract="0.24855789"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34971"
                           xFract="0.15517444"
                           y3="2.69302"
                           yFract="0.60043433"
                           z3="5.52517"
                           zFract="0.24923175"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65998"
                           xFract="0.65745035"
                           y3="0.45137"
                           yFract="0.10063722"
                           z3="5.51201"
                           zFract="0.24857426"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93549"
                           xFract="0.65458664"
                           y3="2.69747"
                           yFract="0.60142649"
                           z3="5.69735"
                           zFract="0.24988123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23017"
                           xFract="0.30946691"
                           y3="1.09569"
                           yFract="0.24429447"
                           z3="7.45723"
                           zFract="0.34334023"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52284"
                           xFract="0.31356134"
                           y3="3.30901"
                           yFract="0.73777513"
                           z3="7.75968"
                           zFract="0.35017413"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80998"
                           xFract="0.81121784"
                           y3="1.06869"
                           yFract="0.23827456"
                           z3="7.72378"
                           zFract="0.34850898"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08226"
                           xFract="0.80830498"
                           y3="3.30961"
                           yFract="0.73790891"
                           z3="7.91405"
                           zFract="0.35006637"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68053"
                           xFract="0.63836424"
                           y3="2.39972"
                           yFract="0.53504031"
                           z3="9.68719"
                           zFract="0.43923352"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33775"
                           xFract="0.97539098"
                           y3="3.99064"
                           yFract="0.889751"
                           z3="8.81931"
                           zFract="0.38798888"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.9691"
                           xFract="0.28285177"
                           y3="0.88088"
                           yFract="0.19640054"
                           z3="11.30171"
                           zFract="0.52571797"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.99538"
                           xFract="0.36589481"
                           y3="0.17891"
                           yFract="0.03988968"
                           z3="11.05816"
                           zFract="0.51533122"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.79">
                  <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="1.05598"
                           xFract="0.1539826"
                           y3="0.45172"
                           yFract="0.10071525"
                           z3="5.34776"
                           zFract="0.24834323"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34993"
                           xFract="0.15494043"
                           y3="2.69551"
                           yFract="0.60098949"
                           z3="5.52147"
                           zFract="0.2490525"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65629"
                           xFract="0.65663146"
                           y3="0.45232"
                           yFract="0.10084903"
                           z3="5.50761"
                           zFract="0.24837586"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93495"
                           xFract="0.65427122"
                           y3="2.69937"
                           yFract="0.60185012"
                           z3="5.7016"
                           zFract="0.25008"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23018"
                           xFract="0.31166232"
                           y3="1.07594"
                           yFract="0.23989102"
                           z3="7.45384"
                           zFract="0.34321335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52026"
                           xFract="0.31407655"
                           y3="3.29988"
                           yFract="0.73573951"
                           z3="7.75312"
                           zFract="0.34988752"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80992"
                           xFract="0.81243015"
                           y3="1.05767"
                           yFract="0.23581755"
                           z3="7.72528"
                           zFract="0.34859828"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08523"
                           xFract="0.80985985"
                           y3="3.30078"
                           yFract="0.73594018"
                           z3="7.90975"
                           zFract="0.3498698"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68077"
                           xFract="0.63900371"
                           y3="2.39438"
                           yFract="0.53384971"
                           z3="9.69769"
                           zFract="0.43973681"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33783"
                           xFract="0.97581849"
                           y3="3.98693"
                           yFract="0.88892382"
                           z3="8.82654"
                           zFract="0.38833574"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97038"
                           xFract="0.28616788"
                           y3="0.85325"
                           yFract="0.19024017"
                           z3="11.28512"
                           zFract="0.52497821"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.99701"
                           xFract="0.36829568"
                           y3="0.16013"
                           yFract="0.0357025"
                           z3="11.03272"
                           zFract="0.5141584"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.80">
                  <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="1.05502"
                           xFract="0.15366595"
                           y3="0.4529"
                           yFract="0.10097835"
                           z3="5.34957"
                           zFract="0.24842937"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34989"
                           xFract="0.15471723"
                           y3="2.69745"
                           yFract="0.60142204"
                           z3="5.52134"
                           zFract="0.24904324"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65681"
                           xFract="0.65661982"
                           y3="0.45333"
                           yFract="0.10107422"
                           z3="5.50921"
                           zFract="0.24844811"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93502"
                           xFract="0.65428698"
                           y3="2.69935"
                           yFract="0.60184566"
                           z3="5.70092"
                           zFract="0.25004777"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23015"
                           xFract="0.31103568"
                           y3="1.08153"
                           yFract="0.24113736"
                           z3="7.45398"
                           zFract="0.3432107"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51927"
                           xFract="0.31338538"
                           y3="3.30438"
                           yFract="0.73674283"
                           z3="7.75436"
                           zFract="0.34994132"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80994"
                           xFract="0.81240847"
                           y3="1.0579"
                           yFract="0.23586883"
                           z3="7.72601"
                           zFract="0.34863226"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08622"
                           xFract="0.80957812"
                           y3="3.30504"
                           yFract="0.73688998"
                           z3="7.91058"
                           zFract="0.34989896"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68055"
                           xFract="0.63871684"
                           y3="2.39658"
                           yFract="0.53434022"
                           z3="9.69701"
                           zFract="0.43970171"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33767"
                           xFract="0.97545992"
                           y3="3.98988"
                           yFract="0.88958155"
                           z3="8.82472"
                           zFract="0.38824546"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97003"
                           xFract="0.28522948"
                           y3="0.86109"
                           yFract="0.19198817"
                           z3="11.29004"
                           zFract="0.5251981"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.99634"
                           xFract="0.36715104"
                           y3="0.16927"
                           yFract="0.03774035"
                           z3="11.0428"
                           zFract="0.51462033"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.81">
                  <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="1.05314"
                           xFract="0.15304593"
                           y3="0.45521"
                           yFract="0.10149338"
                           z3="5.35313"
                           zFract="0.24859879"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3498"
                           xFract="0.1542778"
                           y3="2.70125"
                           yFract="0.60226928"
                           z3="5.5211"
                           zFract="0.24902584"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65783"
                           xFract="0.65659711"
                           y3="0.45531"
                           yFract="0.10151568"
                           z3="5.51236"
                           zFract="0.24859039"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93516"
                           xFract="0.65431627"
                           y3="2.69933"
                           yFract="0.6018412"
                           z3="5.69957"
                           zFract="0.24998375"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23009"
                           xFract="0.3098024"
                           y3="1.09253"
                           yFract="0.24358992"
                           z3="7.45426"
                           zFract="0.34320571"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51731"
                           xFract="0.31202577"
                           y3="3.31321"
                           yFract="0.73871156"
                           z3="7.75681"
                           zFract="0.35004775"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80997"
                           xFract="0.81236429"
                           y3="1.05835"
                           yFract="0.23596916"
                           z3="7.72743"
                           zFract="0.34869837"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08816"
                           xFract="0.8090247"
                           y3="3.3134"
                           yFract="0.73875392"
                           z3="7.91222"
                           zFract="0.34995673"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68013"
                           xFract="0.63815585"
                           y3="2.4009"
                           yFract="0.5353034"
                           z3="9.69566"
                           zFract="0.43963206"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33735"
                           xFract="0.974755"
                           y3="3.99567"
                           yFract="0.89087249"
                           z3="8.82113"
                           zFract="0.38806745"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.96933"
                           xFract="0.2833838"
                           y3="0.87649"
                           yFract="0.19542175"
                           z3="11.2997"
                           zFract="0.52562987"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.99501"
                           xFract="0.36489924"
                           y3="0.18723"
                           yFract="0.0417447"
                           z3="11.0626"
                           zFract="0.51552774"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.82">
                  <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="1.05299"
                           xFract="0.15290032"
                           y3="0.45626"
                           yFract="0.10172749"
                           z3="5.35411"
                           zFract="0.24864367"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34981"
                           xFract="0.15407204"
                           y3="2.70312"
                           yFract="0.60268622"
                           z3="5.52057"
                           zFract="0.2489977"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65772"
                           xFract="0.65646589"
                           y3="0.4563"
                           yFract="0.10173641"
                           z3="5.51313"
                           zFract="0.24862536"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93514"
                           xFract="0.6542702"
                           y3="2.69971"
                           yFract="0.60192592"
                           z3="5.69962"
                           zFract="0.24998553"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23006"
                           xFract="0.30946563"
                           y3="1.09551"
                           yFract="0.24425433"
                           z3="7.45414"
                           zFract="0.34319516"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51685"
                           xFract="0.31162476"
                           y3="3.31602"
                           yFract="0.73933808"
                           z3="7.7571"
                           zFract="0.35005806"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80997"
                           xFract="0.81235763"
                           y3="1.05841"
                           yFract="0.23598254"
                           z3="7.72814"
                           zFract="0.34873175"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08862"
                           xFract="0.80881709"
                           y3="3.31607"
                           yFract="0.73934923"
                           z3="7.9123"
                           zFract="0.34995472"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67999"
                           xFract="0.63795331"
                           y3="2.40248"
                           yFract="0.53565568"
                           z3="9.69608"
                           zFract="0.43964963"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33719"
                           xFract="0.97447085"
                           y3="3.99795"
                           yFract="0.89138083"
                           z3="8.8207"
                           zFract="0.38804383"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.96904"
                           xFract="0.28255585"
                           y3="0.88344"
                           yFract="0.19697132"
                           z3="11.30344"
                           zFract="0.52579544"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.99465"
                           xFract="0.36439205"
                           y3="0.19117"
                           yFract="0.04262316"
                           z3="11.06838"
                           zFract="0.51579472"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.83">
                  <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="1.05253"
                           xFract="0.15246821"
                           y3="0.45935"
                           yFract="0.10241643"
                           z3="5.35699"
                           zFract="0.24877563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34982"
                           xFract="0.15346202"
                           y3="2.70863"
                           yFract="0.60391472"
                           z3="5.51903"
                           zFract="0.24891586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65741"
                           xFract="0.65608499"
                           y3="0.45919"
                           yFract="0.10238076"
                           z3="5.5154"
                           zFract="0.24872845"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93506"
                           xFract="0.65412923"
                           y3="2.70084"
                           yFract="0.60217787"
                           z3="5.69977"
                           zFract="0.24999095"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22998"
                           xFract="0.30847837"
                           y3="1.10426"
                           yFract="0.24620523"
                           z3="7.45378"
                           zFract="0.3431638"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51551"
                           xFract="0.3104461"
                           y3="3.3243"
                           yFract="0.74118418"
                           z3="7.75796"
                           zFract="0.35008864"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80998"
                           xFract="0.81234179"
                           y3="1.05857"
                           yFract="0.23601821"
                           z3="7.73023"
                           zFract="0.34882999"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08997"
                           xFract="0.80820403"
                           y3="3.32394"
                           yFract="0.74110392"
                           z3="7.91254"
                           zFract="0.34994899"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67958"
                           xFract="0.63735761"
                           y3="2.40713"
                           yFract="0.53669244"
                           z3="9.69731"
                           zFract="0.43970104"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33673"
                           xFract="0.97363891"
                           y3="4.00464"
                           yFract="0.89287243"
                           z3="8.81944"
                           zFract="0.38797457"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.96818"
                           xFract="0.28011836"
                           y3="0.90389"
                           yFract="0.20153084"
                           z3="11.31444"
                           zFract="0.52628241"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.9936"
                           xFract="0.36290407"
                           y3="0.20274"
                           yFract="0.0452028"
                           z3="11.08539"
                           zFract="0.51658044"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.84">
                  <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="1.05162"
                           xFract="0.15160702"
                           y3="0.46552"
                           yFract="0.10379209"
                           z3="5.36274"
                           zFract="0.24903906"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34985"
                           xFract="0.15224503"
                           y3="2.71964"
                           yFract="0.60636951"
                           z3="5.51595"
                           zFract="0.24875216"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65677"
                           xFract="0.65531932"
                           y3="0.46497"
                           yFract="0.10366947"
                           z3="5.51993"
                           zFract="0.24893423"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93492"
                           xFract="0.65385338"
                           y3="2.70308"
                           yFract="0.6026773"
                           z3="5.70007"
                           zFract="0.25000175"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22983"
                           xFract="0.30650467"
                           y3="1.12177"
                           yFract="0.25010925"
                           z3="7.45307"
                           zFract="0.34310152"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51282"
                           xFract="0.30808685"
                           y3="3.34086"
                           yFract="0.74487639"
                           z3="7.75968"
                           zFract="0.35014984"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80998"
                           xFract="0.81230625"
                           y3="1.05889"
                           yFract="0.23608956"
                           z3="7.73439"
                           zFract="0.3490256"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09266"
                           xFract="0.80697485"
                           y3="3.33969"
                           yFract="0.74461553"
                           z3="7.91302"
                           zFract="0.34993756"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67876"
                           xFract="0.6361662"
                           y3="2.41643"
                           yFract="0.53876596"
                           z3="9.69976"
                           zFract="0.43980339"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3358"
                           xFract="0.97197199"
                           y3="4.01803"
                           yFract="0.89585786"
                           z3="8.81691"
                           zFract="0.3878356"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.96647"
                           xFract="0.27524755"
                           y3="0.94477"
                           yFract="0.21064542"
                           z3="11.33644"
                           zFract="0.52725636"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.9915"
                           xFract="0.3599281"
                           y3="0.22588"
                           yFract="0.05036209"
                           z3="11.11941"
                           zFract="0.51815189"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.85">
                  <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="1.0523"
                           xFract="0.15224937"
                           y3="0.46092"
                           yFract="0.10276648"
                           z3="5.35845"
                           zFract="0.24884251"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34983"
                           xFract="0.15315298"
                           y3="2.71143"
                           yFract="0.60453901"
                           z3="5.51825"
                           zFract="0.24887438"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65725"
                           xFract="0.6558908"
                           y3="0.46066"
                           yFract="0.10270851"
                           z3="5.51655"
                           zFract="0.24878068"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93503"
                           xFract="0.65406012"
                           y3="2.70141"
                           yFract="0.60230496"
                           z3="5.69985"
                           zFract="0.24999385"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22995"
                           xFract="0.30797724"
                           y3="1.10872"
                           yFract="0.24719963"
                           z3="7.4536"
                           zFract="0.34314795"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51482"
                           xFract="0.30984402"
                           y3="3.32852"
                           yFract="0.74212507"
                           z3="7.7584"
                           zFract="0.35010433"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80998"
                           xFract="0.81233291"
                           y3="1.05865"
                           yFract="0.23603605"
                           z3="7.73129"
                           zFract="0.34887984"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09065"
                           xFract="0.80788902"
                           y3="3.32796"
                           yFract="0.74200021"
                           z3="7.91266"
                           zFract="0.34994597"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67937"
                           xFract="0.63705379"
                           y3="2.4095"
                           yFract="0.53722085"
                           z3="9.69793"
                           zFract="0.43972692"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33649"
                           xFract="0.97321379"
                           y3="4.00805"
                           yFract="0.89363272"
                           z3="8.81879"
                           zFract="0.38793892"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.96775"
                           xFract="0.27887796"
                           y3="0.91431"
                           yFract="0.20385408"
                           z3="11.32005"
                           zFract="0.52653076"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.99307"
                           xFract="0.36214745"
                           y3="0.20863"
                           yFract="0.04651604"
                           z3="11.09407"
                           zFract="0.51698139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.86">
                  <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="1.05278"
                           xFract="0.15212005"
                           y3="0.46292"
                           yFract="0.1032124"
                           z3="5.3594"
                           zFract="0.24888258"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3499"
                           xFract="0.15277669"
                           y3="2.71494"
                           yFract="0.6053216"
                           z3="5.51695"
                           zFract="0.24880702"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65645"
                           xFract="0.65551734"
                           y3="0.46263"
                           yFract="0.10314774"
                           z3="5.51712"
                           zFract="0.24880657"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93487"
                           xFract="0.65389036"
                           y3="2.70266"
                           yFract="0.60258365"
                           z3="5.70071"
                           zFract="0.25003277"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.30754689"
                           y3="1.11256"
                           yFract="0.24805579"
                           z3="7.4533"
                           zFract="0.34312745"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51505"
                           xFract="0.30946312"
                           y3="3.33235"
                           yFract="0.74297901"
                           z3="7.75818"
                           zFract="0.3500869"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80994"
                           xFract="0.81218079"
                           y3="1.05995"
                           yFract="0.2363259"
                           z3="7.73265"
                           zFract="0.34894191"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09038"
                           xFract="0.80743033"
                           y3="3.33162"
                           yFract="0.74281625"
                           z3="7.91209"
                           zFract="0.34991377"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67912"
                           xFract="0.63668449"
                           y3="2.41239"
                           yFract="0.53786521"
                           z3="9.69937"
                           zFract="0.43979071"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33616"
                           xFract="0.9727224"
                           y3="4.0119"
                           yFract="0.89449112"
                           z3="8.81957"
                           zFract="0.38797022"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.96737"
                           xFract="0.27781049"
                           y3="0.92326"
                           yFract="0.20584956"
                           z3="11.32521"
                           zFract="0.5267602"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.99244"
                           xFract="0.36111938"
                           y3="0.21679"
                           yFract="0.04833538"
                           z3="11.10379"
                           zFract="0.51742788"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.87">
                  <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="1.05423"
                           xFract="0.15173622"
                           y3="0.4689"
                           yFract="0.1045457"
                           z3="5.36224"
                           zFract="0.24900231"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35012"
                           xFract="0.15165196"
                           y3="2.72545"
                           yFract="0.6076649"
                           z3="5.51307"
                           zFract="0.24860589"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65406"
                           xFract="0.6543978"
                           y3="0.46855"
                           yFract="0.10446766"
                           z3="5.51882"
                           zFract="0.24888374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93439"
                           xFract="0.65337997"
                           y3="2.70642"
                           yFract="0.60342198"
                           z3="5.70332"
                           zFract="0.25015094"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2299"
                           xFract="0.30626387"
                           y3="1.12406"
                           yFract="0.25061983"
                           z3="7.4524"
                           zFract="0.3430659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51574"
                           xFract="0.30832152"
                           y3="3.34383"
                           yFract="0.74553858"
                           z3="7.7575"
                           zFract="0.35003367"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80984"
                           xFract="0.81172721"
                           y3="1.06386"
                           yFract="0.23719767"
                           z3="7.73673"
                           zFract="0.34912804"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08956"
                           xFract="0.80605345"
                           y3="3.34259"
                           yFract="0.74526211"
                           z3="7.91037"
                           zFract="0.34981671"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67835"
                           xFract="0.6355716"
                           y3="2.42107"
                           yFract="0.5398005"
                           z3="9.70367"
                           zFract="0.43998118"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33518"
                           xFract="0.97125128"
                           y3="4.02344"
                           yFract="0.89706407"
                           z3="8.82192"
                           zFract="0.38806458"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.96624"
                           xFract="0.27461112"
                           y3="0.9501"
                           yFract="0.2118338"
                           z3="11.3407"
                           zFract="0.52744898"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.99057"
                           xFract="0.35804238"
                           y3="0.24124"
                           yFract="0.05378674"
                           z3="11.13294"
                           zFract="0.51876685"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.88">
                  <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="1.05712"
                           xFract="0.15096664"
                           y3="0.48086"
                           yFract="0.10721229"
                           z3="5.36791"
                           zFract="0.24924134"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35056"
                           xFract="0.14940138"
                           y3="2.74648"
                           yFract="0.61235374"
                           z3="5.50532"
                           zFract="0.24820409"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64929"
                           xFract="0.65216175"
                           y3="0.48038"
                           yFract="0.10710527"
                           z3="5.52221"
                           zFract="0.24903758"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93344"
                           xFract="0.65236001"
                           y3="2.71395"
                           yFract="0.60510087"
                           z3="5.70854"
                           zFract="0.25038723"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22983"
                           xFract="0.3036948"
                           y3="1.14707"
                           yFract="0.25575012"
                           z3="7.4506"
                           zFract="0.3429428"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51712"
                           xFract="0.30603721"
                           y3="3.3668"
                           yFract="0.75065996"
                           z3="7.75615"
                           zFract="0.34992768"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80963"
                           xFract="0.81082032"
                           y3="1.07166"
                           yFract="0.23893675"
                           z3="7.74489"
                           zFract="0.34950036"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08793"
                           xFract="0.8032994"
                           y3="3.36455"
                           yFract="0.7501583"
                           z3="7.90693"
                           zFract="0.34962255"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67681"
                           xFract="0.63334695"
                           y3="2.43842"
                           yFract="0.54366884"
                           z3="9.71227"
                           zFract="0.44036213"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33322"
                           xFract="0.96830904"
                           y3="4.04652"
                           yFract="0.90220997"
                           z3="8.82661"
                           zFract="0.38825282"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.96399"
                           xFract="0.2682132"
                           y3="1.00379"
                           yFract="0.22380449"
                           z3="11.37167"
                           zFract="0.52882603"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.98682"
                           xFract="0.35188535"
                           y3="0.29015"
                           yFract="0.06469169"
                           z3="11.19126"
                           zFract="0.52144575"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.89">
                  <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="1.05856"
                           xFract="0.15058532"
                           y3="0.4868"
                           yFract="0.10853667"
                           z3="5.37073"
                           zFract="0.24936022"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35078"
                           xFract="0.14828442"
                           y3="2.75692"
                           yFract="0.61468144"
                           z3="5.50147"
                           zFract="0.24800449"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64693"
                           xFract="0.65105356"
                           y3="0.48625"
                           yFract="0.10841404"
                           z3="5.5239"
                           zFract="0.24911427"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93297"
                           xFract="0.65185488"
                           y3="2.71768"
                           yFract="0.60593251"
                           z3="5.71113"
                           zFract="0.25050447"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2298"
                           xFract="0.30242178"
                           y3="1.15848"
                           yFract="0.25829409"
                           z3="7.44971"
                           zFract="0.34288187"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51781"
                           xFract="0.30490561"
                           y3="3.37819"
                           yFract="0.75319947"
                           z3="7.75548"
                           zFract="0.34987507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80952"
                           xFract="0.81036925"
                           y3="1.07553"
                           yFract="0.2397996"
                           z3="7.74894"
                           zFract="0.34968517"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08712"
                           xFract="0.80193333"
                           y3="3.37544"
                           yFract="0.75258633"
                           z3="7.90522"
                           zFract="0.34952607"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67605"
                           xFract="0.63224488"
                           y3="2.44702"
                           yFract="0.54558629"
                           z3="9.71653"
                           zFract="0.44055082"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33225"
                           xFract="0.96684874"
                           y3="4.05798"
                           yFract="0.90476509"
                           z3="8.82894"
                           zFract="0.38834634"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.96287"
                           xFract="0.26503797"
                           y3="1.03043"
                           yFract="0.22974413"
                           z3="11.38704"
                           zFract="0.52950946"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.98496"
                           xFract="0.34883027"
                           y3="0.31442"
                           yFract="0.07010292"
                           z3="11.2202"
                           zFract="0.52277509"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.90">
                  <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="1.06087"
                           xFract="0.15012342"
                           y3="0.49498"
                           yFract="0.11036048"
                           z3="5.36884"
                           zFract="0.24925078"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35085"
                           xFract="0.14716957"
                           y3="2.76708"
                           yFract="0.6169467"
                           z3="5.49881"
                           zFract="0.2478619"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64432"
                           xFract="0.64960938"
                           y3="0.49471"
                           yFract="0.11030028"
                           z3="5.52173"
                           zFract="0.24900536"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9322"
                           xFract="0.65103187"
                           y3="2.72375"
                           yFract="0.60728587"
                           z3="5.71493"
                           zFract="0.25067572"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2303"
                           xFract="0.3013323"
                           y3="1.16916"
                           yFract="0.2606753"
                           z3="7.44944"
                           zFract="0.34284986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52193"
                           xFract="0.30493358"
                           y3="3.38511"
                           yFract="0.75474235"
                           z3="7.75482"
                           zFract="0.34982051"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80887"
                           xFract="0.8083422"
                           y3="1.09265"
                           yFract="0.24361667"
                           z3="7.75356"
                           zFract="0.34987628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08247"
                           xFract="0.80026691"
                           y3="3.38235"
                           yFract="0.75412698"
                           z3="7.90339"
                           zFract="0.34944166"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67569"
                           xFract="0.63087475"
                           y3="2.45873"
                           yFract="0.54819715"
                           z3="9.71948"
                           zFract="0.44067139"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33103"
                           xFract="0.96560221"
                           y3="4.06708"
                           yFract="0.90679402"
                           z3="8.8367"
                           zFract="0.38870054"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.96166"
                           xFract="0.2615588"
                           y3="1.05965"
                           yFract="0.23625901"
                           z3="11.40339"
                           zFract="0.53023504"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.98299"
                           xFract="0.34568952"
                           y3="0.33927"
                           yFract="0.07564346"
                           z3="11.25069"
                           zFract="0.52417687"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.91">
                  <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="1.06556"
                           xFract="0.14919206"
                           y3="0.51153"
                           yFract="0.11405046"
                           z3="5.3650"
                           zFract="0.24902855"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35098"
                           xFract="0.14491237"
                           y3="2.78763"
                           yFract="0.62152852"
                           z3="5.49345"
                           zFract="0.24757449"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63905"
                           xFract="0.64669137"
                           y3="0.51181"
                           yFract="0.11411289"
                           z3="5.51736"
                           zFract="0.24878596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93063"
                           xFract="0.6493645"
                           y3="2.73603"
                           yFract="0.61002381"
                           z3="5.72263"
                           zFract="0.2510228"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23131"
                           xFract="0.29913195"
                           y3="1.19073"
                           yFract="0.26548454"
                           z3="7.44889"
                           zFract="0.34278499"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53025"
                           xFract="0.30498943"
                           y3="3.39909"
                           yFract="0.75785932"
                           z3="7.75349"
                           zFract="0.34971044"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80755"
                           xFract="0.80424425"
                           y3="1.12725"
                           yFract="0.25133107"
                           z3="7.76289"
                           zFract="0.35026221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07307"
                           xFract="0.79689808"
                           y3="3.39632"
                           yFract="0.75724172"
                           z3="7.8997"
                           zFract="0.34927147"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67496"
                           xFract="0.62810477"
                           y3="2.4824"
                           yFract="0.5534746"
                           z3="9.72543"
                           zFract="0.44091451"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32856"
                           xFract="0.96308003"
                           y3="4.08549"
                           yFract="0.91089871"
                           z3="8.8524"
                           zFract="0.38941717"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95923"
                           xFract="0.25452857"
                           y3="1.11872"
                           yFract="0.24942922"
                           z3="11.43643"
                           zFract="0.53170122"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.97901"
                           xFract="0.3393403"
                           y3="0.38951"
                           yFract="0.08684495"
                           z3="11.31235"
                           zFract="0.52701169"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.92">
                  <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="1.06516"
                           xFract="0.14803298"
                           y3="0.52127"
                           yFract="0.11622209"
                           z3="5.35971"
                           zFract="0.24876402"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3505"
                           xFract="0.14409545"
                           y3="2.79415"
                           yFract="0.62298222"
                           z3="5.49599"
                           zFract="0.24768474"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64005"
                           xFract="0.64578741"
                           y3="0.52169"
                           yFract="0.11631573"
                           z3="5.51314"
                           zFract="0.24856761"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93016"
                           xFract="0.64840069"
                           y3="2.74389"
                           yFract="0.61177627"
                           z3="5.72212"
                           zFract="0.25098698"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2318"
                           xFract="0.29845924"
                           y3="1.19764"
                           yFract="0.26702519"
                           z3="7.4489"
                           zFract="0.34277251"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52549"
                           xFract="0.30323954"
                           y3="3.40656"
                           yFract="0.75952483"
                           z3="7.75564"
                           zFract="0.34981307"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80655"
                           xFract="0.80243052"
                           y3="1.14184"
                           yFract="0.25458405"
                           z3="7.7665"
                           zFract="0.35041094"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07663"
                           xFract="0.79673004"
                           y3="3.40403"
                           yFract="0.75896074"
                           z3="7.90237"
                           zFract="0.34937421"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67506"
                           xFract="0.62653703"
                           y3="2.49669"
                           yFract="0.55666069"
                           z3="9.72855"
                           zFract="0.44103746"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32797"
                           xFract="0.9624673"
                           y3="4.08998"
                           yFract="0.91189979"
                           z3="8.8562"
                           zFract="0.38959054"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95838"
                           xFract="0.25231514"
                           y3="1.13717"
                           yFract="0.25354283"
                           z3="11.44897"
                           zFract="0.53226412"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.97715"
                           xFract="0.33595649"
                           y3="0.41674"
                           yFract="0.09291613"
                           z3="11.33906"
                           zFract="0.52823094"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.93">
                  <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="1.06506"
                           xFract="0.14774377"
                           y3="0.5237"
                           yFract="0.11676388"
                           z3="5.35839"
                           zFract="0.24869801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35038"
                           xFract="0.14389233"
                           y3="2.79577"
                           yFract="0.62334341"
                           z3="5.49662"
                           zFract="0.24771209"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64029"
                           xFract="0.64555948"
                           y3="0.52416"
                           yFract="0.11686644"
                           z3="5.51209"
                           zFract="0.24851328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93004"
                           xFract="0.64815981"
                           y3="2.74585"
                           yFract="0.61221327"
                           z3="5.72199"
                           zFract="0.25097792"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23192"
                           xFract="0.2982903"
                           y3="1.19937"
                           yFract="0.26741091"
                           z3="7.4489"
                           zFract="0.34276927"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52431"
                           xFract="0.30280373"
                           y3="3.40843"
                           yFract="0.75994176"
                           z3="7.75618"
                           zFract="0.34983882"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8063"
                           xFract="0.80197681"
                           y3="1.14549"
                           yFract="0.25539785"
                           z3="7.7674"
                           zFract="0.350448"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07752"
                           xFract="0.79668775"
                           y3="3.40596"
                           yFract="0.75939105"
                           z3="7.90304"
                           zFract="0.34940001"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67509"
                           xFract="0.62614744"
                           y3="2.50025"
                           yFract="0.55745443"
                           z3="9.72933"
                           zFract="0.4410682"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32783"
                           xFract="0.96231584"
                           y3="4.0911"
                           yFract="0.91214951"
                           z3="8.85715"
                           zFract="0.38963387"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95817"
                           xFract="0.25176255"
                           y3="1.14178"
                           yFract="0.25457067"
                           z3="11.45211"
                           zFract="0.53240507"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.97669"
                           xFract="0.33511233"
                           y3="0.42354"
                           yFract="0.09443226"
                           z3="11.34573"
                           zFract="0.5285354"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.94">
                  <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="1.06448"
                           xFract="0.14715074"
                           y3="0.52803"
                           yFract="0.11772929"
                           z3="5.35608"
                           zFract="0.24858354"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35009"
                           xFract="0.1435686"
                           y3="2.79818"
                           yFract="0.62388074"
                           z3="5.49829"
                           zFract="0.24778764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64116"
                           xFract="0.64524678"
                           y3="0.52849"
                           yFract="0.11783185"
                           z3="5.51032"
                           zFract="0.24842008"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92989"
                           xFract="0.64770322"
                           y3="2.7497"
                           yFract="0.61307167"
                           z3="5.72133"
                           zFract="0.25094081"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23206"
                           xFract="0.29805415"
                           y3="1.20174"
                           yFract="0.26793932"
                           z3="7.44882"
                           zFract="0.34276114"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5214"
                           xFract="0.30185687"
                           y3="3.41189"
                           yFract="0.7607132"
                           z3="7.75737"
                           zFract="0.34989754"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80587"
                           xFract="0.80128173"
                           y3="1.1510"
                           yFract="0.25662636"
                           z3="7.76873"
                           zFract="0.35050274"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0799"
                           xFract="0.79674805"
                           y3="3.40956"
                           yFract="0.76019371"
                           z3="7.90466"
                           zFract="0.34946352"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6752"
                           xFract="0.6254457"
                           y3="2.50676"
                           yFract="0.55890589"
                           z3="9.73074"
                           zFract="0.44112349"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32767"
                           xFract="0.96209611"
                           y3="4.0928"
                           yFract="0.91252854"
                           z3="8.85822"
                           zFract="0.38968194"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95774"
                           xFract="0.25049327"
                           y3="1.15246"
                           yFract="0.25695188"
                           z3="11.45768"
                           zFract="0.5326511"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.9760"
                           xFract="0.33408266"
                           y3="0.43161"
                           yFract="0.09623154"
                           z3="11.3562"
                           zFract="0.52901757"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <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 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.95">
                  <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="1.06276"
                           xFract="0.14537551"
                           y3="0.54102"
                           yFract="0.12062554"
                           z3="5.34916"
                           zFract="0.24824053"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34923"
                           xFract="0.14260158"
                           y3="2.80539"
                           yFract="0.62548828"
                           z3="5.50327"
                           zFract="0.24801288"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64374"
                           xFract="0.64430398"
                           y3="0.54147"
                           yFract="0.12072587"
                           z3="5.50501"
                           zFract="0.2481406"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92945"
                           xFract="0.64633872"
                           y3="2.76122"
                           yFract="0.61564016"
                           z3="5.71935"
                           zFract="0.25082948"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23249"
                           xFract="0.29734874"
                           y3="1.20884"
                           yFract="0.26952233"
                           z3="7.44856"
                           zFract="0.34273578"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51267"
                           xFract="0.29901628"
                           y3="3.42227"
                           yFract="0.76302752"
                           z3="7.76094"
                           zFract="0.35007372"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80458"
                           xFract="0.79919425"
                           y3="1.16755"
                           yFract="0.26031633"
                           z3="7.77274"
                           zFract="0.3506679"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08703"
                           xFract="0.79692702"
                           y3="3.42036"
                           yFract="0.76260167"
                           z3="7.90952"
                           zFract="0.34965405"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67553"
                           xFract="0.62334267"
                           y3="2.52627"
                           yFract="0.56325583"
                           z3="9.73495"
                           zFract="0.44128846"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32719"
                           xFract="0.96143911"
                           y3="4.09788"
                           yFract="0.91366117"
                           z3="8.86141"
                           zFract="0.38982525"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95646"
                           xFract="0.24668515"
                           y3="1.18452"
                           yFract="0.26409996"
                           z3="11.47439"
                           zFract="0.53338912"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.97394"
                           xFract="0.33099559"
                           y3="0.45582"
                           yFract="0.10162939"
                           z3="11.38762"
                           zFract="0.53046452"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.96">
                  <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="1.05932"
                           xFract="0.14182506"
                           y3="0.5670"
                           yFract="0.12641802"
                           z3="5.33531"
                           zFract="0.24755405"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34751"
                           xFract="0.14066531"
                           y3="2.81983"
                           yFract="0.62870782"
                           z3="5.51324"
                           zFract="0.24846381"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64891"
                           xFract="0.64241921"
                           y3="0.56744"
                           yFract="0.12651612"
                           z3="5.4944"
                           zFract="0.24758205"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92856"
                           xFract="0.64360556"
                           y3="2.78428"
                           yFract="0.62078161"
                           z3="5.71539"
                           zFract="0.25060682"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23335"
                           xFract="0.29593681"
                           y3="1.22305"
                           yFract="0.27269059"
                           z3="7.44806"
                           zFract="0.34268599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49522"
                           xFract="0.29333703"
                           y3="3.44303"
                           yFract="0.76765616"
                           z3="7.76808"
                           zFract="0.35042605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80199"
                           xFract="0.79501848"
                           y3="1.20064"
                           yFract="0.26769406"
                           z3="7.78074"
                           zFract="0.3509973"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1013"
                           xFract="0.79728688"
                           y3="3.44196"
                           yFract="0.76741759"
                           z3="7.91924"
                           zFract="0.3500351"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67619"
                           xFract="0.61913551"
                           y3="2.5653"
                           yFract="0.57195794"
                           z3="9.74338"
                           zFract="0.44161884"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32624"
                           xFract="0.96012706"
                           y3="4.10804"
                           yFract="0.91592644"
                           z3="8.8678"
                           zFract="0.3901123"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95389"
                           xFract="0.2390681"
                           y3="1.24863"
                           yFract="0.27839389"
                           z3="11.50781"
                           zFract="0.5348652"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96982"
                           xFract="0.32482255"
                           y3="0.50423"
                           yFract="0.11242286"
                           z3="11.45045"
                           zFract="0.53335797"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.97">
                  <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="1.06166"
                           xFract="0.14424214"
                           y3="0.54931"
                           yFract="0.12247387"
                           z3="5.34474"
                           zFract="0.24802146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34868"
                           xFract="0.14198325"
                           y3="2.8100"
                           yFract="0.62651612"
                           z3="5.50645"
                           zFract="0.24815671"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64539"
                           xFract="0.64370227"
                           y3="0.54976"
                           yFract="0.1225742"
                           z3="5.50163"
                           zFract="0.24796262"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92917"
                           xFract="0.64546717"
                           y3="2.76858"
                           yFract="0.61728114"
                           z3="5.71809"
                           zFract="0.25075859"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23277"
                           xFract="0.29689865"
                           y3="1.21338"
                           yFract="0.27053457"
                           z3="7.4484"
                           zFract="0.34271985"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5071"
                           xFract="0.2972042"
                           y3="3.42889"
                           yFract="0.76450351"
                           z3="7.76322"
                           zFract="0.35018624"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80375"
                           xFract="0.79786097"
                           y3="1.17811"
                           yFract="0.26267079"
                           z3="7.77529"
                           zFract="0.35077289"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09159"
                           xFract="0.79704338"
                           y3="3.42725"
                           yFract="0.76413786"
                           z3="7.91262"
                           zFract="0.34977555"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67574"
                           xFract="0.62199943"
                           y3="2.53873"
                           yFract="0.56603391"
                           z3="9.73764"
                           zFract="0.44139387"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32689"
                           xFract="0.96102127"
                           y3="4.10112"
                           yFract="0.91438356"
                           z3="8.86345"
                           zFract="0.38991689"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95564"
                           xFract="0.24425429"
                           y3="1.20498"
                           yFract="0.26866171"
                           z3="11.48506"
                           zFract="0.5338604"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.97262"
                           xFract="0.32902448"
                           y3="0.47127"
                           yFract="0.10507411"
                           z3="11.40767"
                           zFract="0.53138788"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.98">
                  <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="1.06086"
                           xFract="0.14385647"
                           y3="0.55139"
                           yFract="0.12293762"
                           z3="5.34499"
                           zFract="0.24803208"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34849"
                           xFract="0.14181324"
                           y3="2.8112"
                           yFract="0.62678368"
                           z3="5.50764"
                           zFract="0.24821136"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64624"
                           xFract="0.64365003"
                           y3="0.55171"
                           yFract="0.12300897"
                           z3="5.50203"
                           zFract="0.24797578"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92916"
                           xFract="0.64504431"
                           y3="2.77237"
                           yFract="0.61812616"
                           z3="5.71802"
                           zFract="0.25074899"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23247"
                           xFract="0.29687508"
                           y3="1.21307"
                           yFract="0.27046545"
                           z3="7.44776"
                           zFract="0.34269105"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50635"
                           xFract="0.29677711"
                           y3="3.43143"
                           yFract="0.76506983"
                           z3="7.76365"
                           zFract="0.35020444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80381"
                           xFract="0.79771931"
                           y3="1.17949"
                           yFract="0.26297847"
                           z3="7.77534"
                           zFract="0.35077277"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09205"
                           xFract="0.79686132"
                           y3="3.42969"
                           yFract="0.76468188"
                           z3="7.91337"
                           zFract="0.34980551"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67588"
                           xFract="0.62153227"
                           y3="2.54318"
                           yFract="0.56702608"
                           z3="9.73829"
                           zFract="0.44141669"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32694"
                           xFract="0.96079437"
                           y3="4.10325"
                           yFract="0.91485847"
                           z3="8.86369"
                           zFract="0.3899245"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95543"
                           xFract="0.24370058"
                           y3="1.2096"
                           yFract="0.26969178"
                           z3="11.48775"
                           zFract="0.53398012"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.97225"
                           xFract="0.32839764"
                           y3="0.47627"
                           yFract="0.10618891"
                           z3="11.41304"
                           zFract="0.53163379"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.99">
                  <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="1.05846"
                           xFract="0.14269834"
                           y3="0.55764"
                           yFract="0.12433112"
                           z3="5.34574"
                           zFract="0.24806393"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3479"
                           xFract="0.14130047"
                           y3="2.81479"
                           yFract="0.6275841"
                           z3="5.51121"
                           zFract="0.24837539"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64878"
                           xFract="0.64349137"
                           y3="0.55756"
                           yFract="0.12431328"
                           z3="5.50325"
                           zFract="0.2480162"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92914"
                           xFract="0.64377655"
                           y3="2.78375"
                           yFract="0.62066344"
                           z3="5.71782"
                           zFract="0.25072061"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2316"
                           xFract="0.29680906"
                           y3="1.21215"
                           yFract="0.27026033"
                           z3="7.44584"
                           zFract="0.34260457"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50409"
                           xFract="0.29549722"
                           y3="3.43902"
                           yFract="0.76676209"
                           z3="7.76495"
                           zFract="0.35025958"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80397"
                           xFract="0.79729155"
                           y3="1.18362"
                           yFract="0.26389929"
                           z3="7.77547"
                           zFract="0.35077154"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09346"
                           xFract="0.79631983"
                           y3="3.43702"
                           yFract="0.76631617"
                           z3="7.91563"
                           zFract="0.34989576"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67631"
                           xFract="0.62013272"
                           y3="2.55653"
                           yFract="0.57000259"
                           z3="9.74023"
                           zFract="0.44148462"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32711"
                           xFract="0.96011533"
                           y3="4.10966"
                           yFract="0.91628764"
                           z3="8.86442"
                           zFract="0.38994772"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95481"
                           xFract="0.24204362"
                           y3="1.22344"
                           yFract="0.27277754"
                           z3="11.49584"
                           zFract="0.53434024"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.97112"
                           xFract="0.32651214"
                           y3="0.49128"
                           yFract="0.10953553"
                           z3="11.42914"
                           zFract="0.53237109"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.100">
                  <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="1.05366"
                           xFract="0.14038319"
                           y3="0.57013"
                           yFract="0.12711589"
                           z3="5.34723"
                           zFract="0.24812718"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34673"
                           xFract="0.14027795"
                           y3="2.82196"
                           yFract="0.62918272"
                           z3="5.51834"
                           zFract="0.24870297"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65386"
                           xFract="0.64317294"
                           y3="0.56927"
                           yFract="0.12692414"
                           z3="5.5057"
                           zFract="0.2480975"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9291"
                           xFract="0.64124215"
                           y3="2.8065"
                           yFract="0.62573577"
                           z3="5.71741"
                           zFract="0.2506634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22985"
                           xFract="0.29667398"
                           y3="1.21032"
                           yFract="0.26985231"
                           z3="7.44199"
                           zFract="0.34243115"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49956"
                           xFract="0.2929333"
                           y3="3.45422"
                           yFract="0.77015108"
                           z3="7.76754"
                           zFract="0.35036938"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80429"
                           xFract="0.79643605"
                           y3="1.19188"
                           yFract="0.26574094"
                           z3="7.77575"
                           zFract="0.35077002"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09627"
                           xFract="0.79523491"
                           y3="3.45168"
                           yFract="0.76958476"
                           z3="7.92013"
                           zFract="0.35007534"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67717"
                           xFract="0.61733363"
                           y3="2.58323"
                           yFract="0.5759556"
                           z3="9.74411"
                           zFract="0.44162049"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32745"
                           xFract="0.95875947"
                           y3="4.12246"
                           yFract="0.91914152"
                           z3="8.86587"
                           zFract="0.38999373"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95357"
                           xFract="0.23872747"
                           y3="1.25114"
                           yFract="0.27895352"
                           z3="11.51203"
                           zFract="0.53506091"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96888"
                           xFract="0.3227461"
                           y3="0.52129"
                           yFract="0.11622654"
                           z3="11.46134"
                           zFract="0.53384565"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.101">
                  <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="1.05234"
                           xFract="0.13978593"
                           y3="0.57321"
                           yFract="0.1278026"
                           z3="5.34822"
                           zFract="0.24817252"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34653"
                           xFract="0.14002827"
                           y3="2.82386"
                           yFract="0.62960634"
                           z3="5.51963"
                           zFract="0.2487612"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65511"
                           xFract="0.64309363"
                           y3="0.57216"
                           yFract="0.12756849"
                           z3="5.50688"
                           zFract="0.2481447"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9291"
                           xFract="0.64054912"
                           y3="2.81274"
                           yFract="0.62712703"
                           z3="5.71797"
                           zFract="0.25067938"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22934"
                           xFract="0.29658427"
                           y3="1.21024"
                           yFract="0.26983447"
                           z3="7.44129"
                           zFract="0.34239975"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50008"
                           xFract="0.29271397"
                           y3="3.4571"
                           yFract="0.7707932"
                           z3="7.76796"
                           zFract="0.35038287"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.79611281"
                           y3="1.19486"
                           yFract="0.26640536"
                           z3="7.77553"
                           zFract="0.35075455"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0954"
                           xFract="0.79474908"
                           y3="3.45454"
                           yFract="0.77022242"
                           z3="7.92105"
                           zFract="0.35011645"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67759"
                           xFract="0.61659518"
                           y3="2.59061"
                           yFract="0.57760105"
                           z3="9.74432"
                           zFract="0.44161685"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32755"
                           xFract="0.95824237"
                           y3="4.12729"
                           yFract="0.92021841"
                           z3="8.86678"
                           zFract="0.39002828"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95317"
                           xFract="0.23754729"
                           y3="1.26107"
                           yFract="0.2811675"
                           z3="11.51637"
                           zFract="0.53525011"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96834"
                           xFract="0.32205529"
                           y3="0.52657"
                           yFract="0.11740377"
                           z3="11.46948"
                           zFract="0.53422219"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.102">
                  <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="1.05085"
                           xFract="0.1391147"
                           y3="0.57666"
                           yFract="0.12857181"
                           z3="5.34934"
                           zFract="0.24822386"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34631"
                           xFract="0.13974806"
                           y3="2.8260"
                           yFract="0.63008348"
                           z3="5.52108"
                           zFract="0.24882662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65651"
                           xFract="0.64300334"
                           y3="0.57541"
                           yFract="0.12829311"
                           z3="5.50821"
                           zFract="0.24819794"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92911"
                           xFract="0.63977362"
                           y3="2.81974"
                           yFract="0.62868775"
                           z3="5.7186"
                           zFract="0.25069737"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22878"
                           xFract="0.29648711"
                           y3="1.21014"
                           yFract="0.26981218"
                           z3="7.44051"
                           zFract="0.34236476"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50067"
                           xFract="0.29246708"
                           y3="3.46035"
                           yFract="0.77151782"
                           z3="7.76843"
                           zFract="0.3503979"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80437"
                           xFract="0.79574849"
                           y3="1.19821"
                           yFract="0.26715227"
                           z3="7.77529"
                           zFract="0.35073753"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09442"
                           xFract="0.79420199"
                           y3="3.45776"
                           yFract="0.77094035"
                           z3="7.92208"
                           zFract="0.35016246"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67806"
                           xFract="0.61576645"
                           y3="2.59889"
                           yFract="0.57944715"
                           z3="9.74457"
                           zFract="0.44161345"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32766"
                           xFract="0.95766168"
                           y3="4.13271"
                           yFract="0.92142685"
                           z3="8.86779"
                           zFract="0.39006653"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95273"
                           xFract="0.23622277"
                           y3="1.27223"
                           yFract="0.28365573"
                           z3="11.52125"
                           zFract="0.53546283"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96773"
                           xFract="0.32127876"
                           y3="0.5325"
                           yFract="0.11872592"
                           z3="11.47861"
                           zFract="0.53464452"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.103">
                  <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="1.05134"
                           xFract="0.13933494"
                           y3="0.57553"
                           yFract="0.12831987"
                           z3="5.34897"
                           zFract="0.24820689"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34638"
                           xFract="0.13983934"
                           y3="2.8253"
                           yFract="0.6299274"
                           z3="5.5206"
                           zFract="0.24880496"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65605"
                           xFract="0.64303325"
                           y3="0.57434"
                           yFract="0.12805454"
                           z3="5.50777"
                           zFract="0.24818031"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92911"
                           xFract="0.64002907"
                           y3="2.81744"
                           yFract="0.62817494"
                           z3="5.71839"
                           zFract="0.2506913"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22896"
                           xFract="0.29651858"
                           y3="1.21017"
                           yFract="0.26981887"
                           z3="7.44077"
                           zFract="0.34237645"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50048"
                           xFract="0.29254918"
                           y3="3.45928"
                           yFract="0.77127925"
                           z3="7.76827"
                           zFract="0.35039269"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80436"
                           xFract="0.79586872"
                           y3="1.19711"
                           yFract="0.26690702"
                           z3="7.77537"
                           zFract="0.35074317"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09474"
                           xFract="0.79438158"
                           y3="3.4567"
                           yFract="0.77070402"
                           z3="7.92175"
                           zFract="0.35014775"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6779"
                           xFract="0.61603761"
                           y3="2.59617"
                           yFract="0.5788407"
                           z3="9.74449"
                           zFract="0.44161469"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32762"
                           xFract="0.95785164"
                           y3="4.13093"
                           yFract="0.92102998"
                           z3="8.86746"
                           zFract="0.39005406"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95287"
                           xFract="0.23665743"
                           y3="1.26856"
                           yFract="0.28283747"
                           z3="11.51964"
                           zFract="0.53539264"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96793"
                           xFract="0.32153289"
                           y3="0.53056"
                           yFract="0.11829338"
                           z3="11.47561"
                           zFract="0.53450573"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.104">
                  <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="1.0507"
                           xFract="0.13905905"
                           y3="0.5769"
                           yFract="0.12862532"
                           z3="5.34985"
                           zFract="0.24824794"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3464"
                           xFract="0.13972437"
                           y3="2.82637"
                           yFract="0.63016597"
                           z3="5.52047"
                           zFract="0.24879698"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6565"
                           xFract="0.6429692"
                           y3="0.5757"
                           yFract="0.12835777"
                           z3="5.50874"
                           zFract="0.24822248"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9291"
                           xFract="0.63969506"
                           y3="2.82043"
                           yFract="0.62884159"
                           z3="5.71934"
                           zFract="0.25073113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22873"
                           xFract="0.29637193"
                           y3="1.21109"
                           yFract="0.27002399"
                           z3="7.44099"
                           zFract="0.34238595"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50224"
                           xFract="0.29286723"
                           y3="3.45948"
                           yFract="0.77132384"
                           z3="7.76827"
                           zFract="0.35038728"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80425"
                           xFract="0.79555758"
                           y3="1.19972"
                           yFract="0.26748894"
                           z3="7.77503"
                           zFract="0.35072309"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09292"
                           xFract="0.79398974"
                           y3="3.45706"
                           yFract="0.77078428"
                           z3="7.92205"
                           zFract="0.35016655"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67835"
                           xFract="0.61565259"
                           y3="2.60042"
                           yFract="0.57978828"
                           z3="9.74366"
                           zFract="0.44156715"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32768"
                           xFract="0.95740899"
                           y3="4.13502"
                           yFract="0.92194189"
                           z3="8.86838"
                           zFract="0.39009044"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95268"
                           xFract="0.23623309"
                           y3="1.27205"
                           yFract="0.2836156"
                           z3="11.52174"
                           zFract="0.53548638"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96759"
                           xFract="0.32095183"
                           y3="0.5352"
                           yFract="0.11932791"
                           z3="11.47986"
                           zFract="0.53469935"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.105">
                  <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="1.04907"
                           xFract="0.13835076"
                           y3="0.58044"
                           yFract="0.1294146"
                           z3="5.35212"
                           zFract="0.24835376"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34646"
                           xFract="0.13942833"
                           y3="2.82914"
                           yFract="0.63078357"
                           z3="5.52015"
                           zFract="0.2487771"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65765"
                           xFract="0.64280281"
                           y3="0.5792"
                           yFract="0.12913813"
                           z3="5.51123"
                           zFract="0.24833072"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92907"
                           xFract="0.63883741"
                           y3="2.8281"
                           yFract="0.63055169"
                           z3="5.72176"
                           zFract="0.25083251"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22815"
                           xFract="0.29599659"
                           y3="1.21346"
                           yFract="0.2705524"
                           z3="7.44157"
                           zFract="0.34241101"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50676"
                           xFract="0.29368555"
                           y3="3.45998"
                           yFract="0.77143532"
                           z3="7.76827"
                           zFract="0.3503734"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80397"
                           xFract="0.794756"
                           y3="1.20645"
                           yFract="0.26898946"
                           z3="7.77415"
                           zFract="0.35067117"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08823"
                           xFract="0.79297974"
                           y3="3.45799"
                           yFract="0.77099163"
                           z3="7.92284"
                           zFract="0.35021578"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67952"
                           xFract="0.6146671"
                           y3="2.61133"
                           yFract="0.58222077"
                           z3="9.74154"
                           zFract="0.4414456"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32784"
                           xFract="0.95627155"
                           y3="4.14554"
                           yFract="0.92428742"
                           z3="8.87077"
                           zFract="0.39018509"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95218"
                           xFract="0.23513909"
                           y3="1.28103"
                           yFract="0.28561778"
                           z3="11.52712"
                           zFract="0.53572649"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96674"
                           xFract="0.31946364"
                           y3="0.54712"
                           yFract="0.12198559"
                           z3="11.49077"
                           zFract="0.5351963"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.106">
                  <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="1.04901"
                           xFract="0.13827808"
                           y3="0.58099"
                           yFract="0.12953723"
                           z3="5.35262"
                           zFract="0.24837659"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34663"
                           xFract="0.13938456"
                           y3="2.82983"
                           yFract="0.63093741"
                           z3="5.51928"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65746"
                           xFract="0.64269389"
                           y3="0.57985"
                           yFract="0.12928305"
                           z3="5.51177"
                           zFract="0.24835564"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92915"
                           xFract="0.63880401"
                           y3="2.82854"
                           yFract="0.63064979"
                           z3="5.72233"
                           zFract="0.25085842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22812"
                           xFract="0.29574756"
                           y3="1.21565"
                           yFract="0.27104069"
                           z3="7.4426"
                           zFract="0.342456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50703"
                           xFract="0.29377995"
                           y3="3.4596"
                           yFract="0.7713506"
                           z3="7.76834"
                           zFract="0.35037656"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80379"
                           xFract="0.79458682"
                           y3="1.20766"
                           yFract="0.26925924"
                           z3="7.77374"
                           zFract="0.35065034"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0880"
                           xFract="0.79294749"
                           y3="3.45788"
                           yFract="0.77096711"
                           z3="7.92327"
                           zFract="0.3502369"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67981"
                           xFract="0.61442441"
                           y3="2.61402"
                           yFract="0.58282053"
                           z3="9.74091"
                           zFract="0.44141057"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3280"
                           xFract="0.95588489"
                           y3="4.1493"
                           yFract="0.92512575"
                           z3="8.87054"
                           zFract="0.39016751"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95202"
                           xFract="0.23470389"
                           y3="1.28467"
                           yFract="0.28642935"
                           z3="11.52822"
                           zFract="0.53577273"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96658"
                           xFract="0.31931054"
                           y3="0.54822"
                           yFract="0.12223084"
                           z3="11.49284"
                           zFract="0.53529252"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.107">
                  <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="1.04896"
                           xFract="0.13820955"
                           y3="0.58152"
                           yFract="0.12965539"
                           z3="5.35309"
                           zFract="0.24839801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34679"
                           xFract="0.13934441"
                           y3="2.83047"
                           yFract="0.6310801"
                           z3="5.51846"
                           zFract="0.24869424"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65729"
                           xFract="0.64259327"
                           y3="0.58046"
                           yFract="0.12941906"
                           z3="5.51228"
                           zFract="0.24837916"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92923"
                           xFract="0.63877505"
                           y3="2.82894"
                           yFract="0.63073898"
                           z3="5.72286"
                           zFract="0.25088251"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22809"
                           xFract="0.29551519"
                           y3="1.21769"
                           yFract="0.27149552"
                           z3="7.44356"
                           zFract="0.34249795"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50728"
                           xFract="0.29386715"
                           y3="3.45925"
                           yFract="0.77127256"
                           z3="7.7684"
                           zFract="0.35037925"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80362"
                           xFract="0.79442845"
                           y3="1.20879"
                           yFract="0.26951118"
                           z3="7.77335"
                           zFract="0.35063055"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08777"
                           xFract="0.79291524"
                           y3="3.45777"
                           yFract="0.77094258"
                           z3="7.92368"
                           zFract="0.35025708"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68009"
                           xFract="0.61419977"
                           y3="2.61653"
                           yFract="0.58338015"
                           z3="9.74031"
                           zFract="0.44137728"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32815"
                           xFract="0.95552406"
                           y3="4.15281"
                           yFract="0.92590834"
                           z3="8.87033"
                           zFract="0.39015131"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95187"
                           xFract="0.23429728"
                           y3="1.28807"
                           yFract="0.28718741"
                           z3="11.52926"
                           zFract="0.53581652"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96643"
                           xFract="0.31916826"
                           y3="0.54924"
                           yFract="0.12245826"
                           z3="11.49476"
                           zFract="0.53538178"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <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 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 a14" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.108">
                  <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="1.04905"
                           xFract="0.13819918"
                           y3="0.58177"
                           yFract="0.12971113"
                           z3="5.35339"
                           zFract="0.24841148"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34691"
                           xFract="0.13931764"
                           y3="2.83092"
                           yFract="0.63118044"
                           z3="5.51777"
                           zFract="0.24866061"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6570"
                           xFract="0.64249834"
                           y3="0.58081"
                           yFract="0.12949709"
                           z3="5.51259"
                           zFract="0.24839403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92929"
                           xFract="0.63879998"
                           y3="2.82882"
                           yFract="0.63071222"
                           z3="5.72314"
                           zFract="0.25089574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22808"
                           xFract="0.29532112"
                           y3="1.21942"
                           yFract="0.27188124"
                           z3="7.44441"
                           zFract="0.34253516"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50707"
                           xFract="0.29384321"
                           y3="3.4591"
                           yFract="0.77123912"
                           z3="7.76847"
                           zFract="0.35038341"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8035"
                           xFract="0.79434195"
                           y3="1.20936"
                           yFract="0.26963827"
                           z3="7.77299"
                           zFract="0.35061297"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08802"
                           xFract="0.79296024"
                           y3="3.4578"
                           yFract="0.77094927"
                           z3="7.92403"
                           zFract="0.35027281"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68028"
                           xFract="0.61405103"
                           y3="2.6182"
                           yFract="0.5837525"
                           z3="9.74002"
                           zFract="0.44136027"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32831"
                           xFract="0.95526068"
                           y3="4.15546"
                           yFract="0.92649918"
                           z3="8.86989"
                           zFract="0.39012568"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95178"
                           xFract="0.2341466"
                           y3="1.28927"
                           yFract="0.28745496"
                           z3="11.52984"
                           zFract="0.53584213"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96631"
                           xFract="0.31894848"
                           y3="0.55101"
                           yFract="0.1228529"
                           z3="11.4960"
                           zFract="0.53543763"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.109">
                  <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="1.04935"
                           xFract="0.13817055"
                           y3="0.58255"
                           yFract="0.12988504"
                           z3="5.35429"
                           zFract="0.24845175"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34729"
                           xFract="0.13924117"
                           y3="2.83227"
                           yFract="0.63148143"
                           z3="5.5157"
                           zFract="0.24855966"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65616"
                           xFract="0.64221933"
                           y3="0.58186"
                           yFract="0.1297312"
                           z3="5.51352"
                           zFract="0.24843855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92949"
                           xFract="0.63887974"
                           y3="2.82845"
                           yFract="0.63062973"
                           z3="5.72395"
                           zFract="0.25093397"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22805"
                           xFract="0.29473669"
                           y3="1.22463"
                           yFract="0.27304286"
                           z3="7.44693"
                           zFract="0.34264537"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50644"
                           xFract="0.29377251"
                           y3="3.45864"
                           yFract="0.77113656"
                           z3="7.76867"
                           zFract="0.35039542"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80313"
                           xFract="0.79408161"
                           y3="1.21106"
                           yFract="0.2700173"
                           z3="7.77192"
                           zFract="0.35056075"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08878"
                           xFract="0.79309718"
                           y3="3.45789"
                           yFract="0.77096934"
                           z3="7.92509"
                           zFract="0.35032044"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68084"
                           xFract="0.61360399"
                           y3="2.6232"
                           yFract="0.58486729"
                           z3="9.73912"
                           zFract="0.44130787"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32877"
                           xFract="0.95446888"
                           y3="4.16339"
                           yFract="0.92826725"
                           z3="8.86858"
                           zFract="0.39004934"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95152"
                           xFract="0.23369652"
                           y3="1.29287"
                           yFract="0.28825762"
                           z3="11.53157"
                           zFract="0.53591843"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96595"
                           xFract="0.31828803"
                           y3="0.55633"
                           yFract="0.12403904"
                           z3="11.49969"
                           zFract="0.53560377"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.110">
                  <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="1.04993"
                           xFract="0.13811054"
                           y3="0.5841"
                           yFract="0.13023063"
                           z3="5.35608"
                           zFract="0.24853188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34805"
                           xFract="0.13908712"
                           y3="2.83498"
                           yFract="0.63208565"
                           z3="5.51155"
                           zFract="0.24835727"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65446"
                           xFract="0.64165744"
                           y3="0.58396"
                           yFract="0.13019941"
                           z3="5.51538"
                           zFract="0.24852764"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92989"
                           xFract="0.63903814"
                           y3="2.82772"
                           yFract="0.63046697"
                           z3="5.72558"
                           zFract="0.25101089"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2280"
                           xFract="0.29357086"
                           y3="1.23504"
                           yFract="0.27536387"
                           z3="7.45199"
                           zFract="0.3428667"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50518"
                           xFract="0.2936322"
                           y3="3.45771"
                           yFract="0.77092921"
                           z3="7.76908"
                           zFract="0.35041994"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79356258"
                           y3="1.21448"
                           yFract="0.27077982"
                           z3="7.76978"
                           zFract="0.35045622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09029"
                           xFract="0.79336911"
                           y3="3.45807"
                           yFract="0.77100947"
                           z3="7.92721"
                           zFract="0.35041574"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68197"
                           xFract="0.61271294"
                           y3="2.63319"
                           yFract="0.58709466"
                           z3="9.73732"
                           zFract="0.44120305"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32968"
                           xFract="0.95288226"
                           y3="4.17926"
                           yFract="0.93180562"
                           z3="8.86596"
                           zFract="0.38989668"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95101"
                           xFract="0.23279716"
                           y3="1.30008"
                           yFract="0.28986515"
                           z3="11.53505"
                           zFract="0.53607194"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96523"
                           xFract="0.31696713"
                           y3="0.56697"
                           yFract="0.12641133"
                           z3="11.50708"
                           zFract="0.53593651"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.111">
                  <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="1.04958"
                           xFract="0.13814727"
                           y3="0.58316"
                           yFract="0.13002105"
                           z3="5.3550"
                           zFract="0.24848354"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34759"
                           xFract="0.13918033"
                           y3="2.83334"
                           yFract="0.63172"
                           z3="5.51406"
                           zFract="0.24847968"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65549"
                           xFract="0.64199761"
                           y3="0.58269"
                           yFract="0.12991626"
                           z3="5.51426"
                           zFract="0.24847398"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92965"
                           xFract="0.63894288"
                           y3="2.82816"
                           yFract="0.63056507"
                           z3="5.72459"
                           zFract="0.25096417"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22803"
                           xFract="0.29427636"
                           y3="1.22874"
                           yFract="0.27395923"
                           z3="7.44893"
                           zFract="0.34273286"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50594"
                           xFract="0.29371693"
                           y3="3.45827"
                           yFract="0.77105406"
                           z3="7.76883"
                           zFract="0.35040503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80285"
                           xFract="0.79387754"
                           y3="1.21241"
                           yFract="0.2703183"
                           z3="7.77107"
                           zFract="0.35051923"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08938"
                           xFract="0.7932054"
                           y3="3.45796"
                           yFract="0.77098495"
                           z3="7.92592"
                           zFract="0.35035773"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68129"
                           xFract="0.6132534"
                           y3="2.62714"
                           yFract="0.58574575"
                           z3="9.73841"
                           zFract="0.44126651"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32913"
                           xFract="0.95384212"
                           y3="4.16966"
                           yFract="0.9296652"
                           z3="8.86754"
                           zFract="0.38998879"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95132"
                           xFract="0.23334132"
                           y3="1.29572"
                           yFract="0.28889305"
                           z3="11.53294"
                           zFract="0.53597884"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96567"
                           xFract="0.31776743"
                           y3="0.56053"
                           yFract="0.12497547"
                           z3="11.50261"
                           zFract="0.53573524"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.112">
                  <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="1.05003"
                           xFract="0.13824538"
                           y3="0.58306"
                           yFract="0.12999875"
                           z3="5.35518"
                           zFract="0.24849089"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34761"
                           xFract="0.13915088"
                           y3="2.83364"
                           yFract="0.63178689"
                           z3="5.51385"
                           zFract="0.24846922"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65491"
                           xFract="0.64188548"
                           y3="0.58269"
                           yFract="0.12991626"
                           z3="5.51438"
                           zFract="0.24848132"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92977"
                           xFract="0.63902716"
                           y3="2.82761"
                           yFract="0.63044244"
                           z3="5.72444"
                           zFract="0.25095767"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22788"
                           xFract="0.29414074"
                           y3="1.2297"
                           yFract="0.27417327"
                           z3="7.44931"
                           zFract="0.34274961"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50517"
                           xFract="0.29346922"
                           y3="3.45916"
                           yFract="0.7712525"
                           z3="7.76886"
                           zFract="0.35040718"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80289"
                           xFract="0.79385418"
                           y3="1.21269"
                           yFract="0.27038073"
                           z3="7.77053"
                           zFract="0.35049318"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09025"
                           xFract="0.79327142"
                           y3="3.45888"
                           yFract="0.77119007"
                           z3="7.92616"
                           zFract="0.350365"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68134"
                           xFract="0.6131409"
                           y3="2.62824"
                           yFract="0.58599101"
                           z3="9.73873"
                           zFract="0.44127962"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32934"
                           xFract="0.95369392"
                           y3="4.17136"
                           yFract="0.93004424"
                           z3="8.86684"
                           zFract="0.38995234"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95125"
                           xFract="0.23317452"
                           y3="1.2971"
                           yFract="0.28920073"
                           z3="11.53325"
                           zFract="0.53599136"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96561"
                           xFract="0.31766587"
                           y3="0.56134"
                           yFract="0.12515607"
                           z3="11.50325"
                           zFract="0.53576423"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.113">
                  <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="1.05138"
                           xFract="0.13853858"
                           y3="0.58277"
                           yFract="0.12993409"
                           z3="5.35573"
                           zFract="0.24851342"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34766"
                           xFract="0.13906059"
                           y3="2.83454"
                           yFract="0.63198755"
                           z3="5.51321"
                           zFract="0.2484374"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6532"
                           xFract="0.64155378"
                           y3="0.5827"
                           yFract="0.12991849"
                           z3="5.51474"
                           zFract="0.24850321"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.63928305"
                           y3="2.82595"
                           yFract="0.63007233"
                           z3="5.72396"
                           zFract="0.25093674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22741"
                           xFract="0.29373001"
                           y3="1.23258"
                           yFract="0.27481539"
                           z3="7.45043"
                           zFract="0.34279896"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50285"
                           xFract="0.29272305"
                           y3="3.46184"
                           yFract="0.77185003"
                           z3="7.76892"
                           zFract="0.35041223"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8030"
                           xFract="0.79378104"
                           y3="1.21354"
                           yFract="0.27057024"
                           z3="7.76888"
                           zFract="0.35041365"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09285"
                           xFract="0.79346754"
                           y3="3.46164"
                           yFract="0.77180544"
                           z3="7.92686"
                           zFract="0.35038589"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68149"
                           xFract="0.61280672"
                           y3="2.63151"
                           yFract="0.58672009"
                           z3="9.73971"
                           zFract="0.44131993"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32999"
                           xFract="0.95325205"
                           y3="4.17647"
                           yFract="0.93118356"
                           z3="8.86472"
                           zFract="0.38984198"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95105"
                           xFract="0.23267717"
                           y3="1.30123"
                           yFract="0.29012156"
                           z3="11.53417"
                           zFract="0.53602842"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96542"
                           xFract="0.31736037"
                           y3="0.56376"
                           yFract="0.12569563"
                           z3="11.50516"
                           zFract="0.5358508"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.114">
                  <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="1.05225"
                           xFract="0.13876564"
                           y3="0.58224"
                           yFract="0.12981592"
                           z3="5.35576"
                           zFract="0.24851321"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34761"
                           xFract="0.13901538"
                           y3="2.83486"
                           yFract="0.6320589"
                           z3="5.51337"
                           zFract="0.24844455"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65222"
                           xFract="0.6414043"
                           y3="0.58234"
                           yFract="0.12983822"
                           z3="5.51469"
                           zFract="0.24850428"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93034"
                           xFract="0.63943167"
                           y3="2.82496"
                           yFract="0.6298516"
                           z3="5.72358"
                           zFract="0.2509199"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22709"
                           xFract="0.29358374"
                           y3="1.23334"
                           yFract="0.27498484"
                           z3="7.45058"
                           zFract="0.34280569"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5023"
                           xFract="0.29239127"
                           y3="3.46387"
                           yFract="0.77230264"
                           z3="7.76878"
                           zFract="0.35040382"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80316"
                           xFract="0.79365094"
                           y3="1.21499"
                           yFract="0.27089353"
                           z3="7.76785"
                           zFract="0.3503622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09365"
                           xFract="0.79340008"
                           y3="3.46364"
                           yFract="0.77225136"
                           z3="7.9269"
                           zFract="0.35038213"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68146"
                           xFract="0.61262655"
                           y3="2.63308"
                           yFract="0.58707013"
                           z3="9.74038"
                           zFract="0.44134898"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33035"
                           xFract="0.95311285"
                           y3="4.17835"
                           yFract="0.93160272"
                           z3="8.86399"
                           zFract="0.38980338"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.9510"
                           xFract="0.23263419"
                           y3="1.30153"
                           yFract="0.29018845"
                           z3="11.53437"
                           zFract="0.53603749"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96533"
                           xFract="0.31703422"
                           y3="0.56654"
                           yFract="0.12631546"
                           z3="11.50582"
                           zFract="0.53587753"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.115">
                  <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="1.05254"
                           xFract="0.13884058"
                           y3="0.58207"
                           yFract="0.12977802"
                           z3="5.35577"
                           zFract="0.24851312"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34759"
                           xFract="0.13900041"
                           y3="2.83496"
                           yFract="0.63208119"
                           z3="5.51342"
                           zFract="0.2484468"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65191"
                           xFract="0.64135769"
                           y3="0.58222"
                           yFract="0.12981147"
                           z3="5.51467"
                           zFract="0.24850443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9304"
                           xFract="0.63947881"
                           y3="2.82464"
                           yFract="0.62978025"
                           z3="5.72345"
                           zFract="0.25091413"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22699"
                           xFract="0.29353664"
                           y3="1.23359"
                           yFract="0.27504058"
                           z3="7.45062"
                           zFract="0.34280744"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50213"
                           xFract="0.2922851"
                           y3="3.46453"
                           yFract="0.77244979"
                           z3="7.76874"
                           zFract="0.35040132"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80321"
                           xFract="0.79360729"
                           y3="1.21547"
                           yFract="0.27100055"
                           z3="7.76751"
                           zFract="0.35034523"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09391"
                           xFract="0.79337927"
                           y3="3.46428"
                           yFract="0.77239405"
                           z3="7.92691"
                           zFract="0.35038078"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68145"
                           xFract="0.61256798"
                           y3="2.63359"
                           yFract="0.58718384"
                           z3="9.7406"
                           zFract="0.44135853"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33047"
                           xFract="0.95306719"
                           y3="4.17897"
                           yFract="0.93174096"
                           z3="8.86375"
                           zFract="0.38979068"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95098"
                           xFract="0.23261921"
                           y3="1.30163"
                           yFract="0.29021074"
                           z3="11.53444"
                           zFract="0.53604068"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.9653"
                           xFract="0.31692735"
                           y3="0.56745"
                           yFract="0.12651835"
                           z3="11.50604"
                           zFract="0.53588647"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.116">
                  <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="1.05317"
                           xFract="0.13901902"
                           y3="0.58156"
                           yFract="0.12966431"
                           z3="5.35565"
                           zFract="0.2485065"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34753"
                           xFract="0.13896993"
                           y3="2.83513"
                           yFract="0.6321191"
                           z3="5.51372"
                           zFract="0.24846083"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65121"
                           xFract="0.64126901"
                           y3="0.5818"
                           yFract="0.12971782"
                           z3="5.51451"
                           zFract="0.24849961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93053"
                           xFract="0.63959057"
                           y3="2.82386"
                           yFract="0.62960634"
                           z3="5.72314"
                           zFract="0.25090045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22675"
                           xFract="0.29344582"
                           y3="1.23399"
                           yFract="0.27512976"
                           z3="7.45059"
                           zFract="0.34280605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50218"
                           xFract="0.29210707"
                           y3="3.46622"
                           yFract="0.77282659"
                           z3="7.76858"
                           zFract="0.35039081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80336"
                           xFract="0.7934486"
                           y3="1.21716"
                           yFract="0.27137735"
                           z3="7.76669"
                           zFract="0.35030331"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09412"
                           xFract="0.79323662"
                           y3="3.46593"
                           yFract="0.77276193"
                           z3="7.9268"
                           zFract="0.35037223"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68139"
                           xFract="0.61242644"
                           y3="2.63476"
                           yFract="0.58744471"
                           z3="9.74104"
                           zFract="0.4413775"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33074"
                           xFract="0.95298723"
                           y3="4.18016"
                           yFract="0.93200628"
                           z3="8.86342"
                           zFract="0.38977236"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95092"
                           xFract="0.23246767"
                           y3="1.30289"
                           yFract="0.29049167"
                           z3="11.53456"
                           zFract="0.53604441"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96526"
                           xFract="0.316803"
                           y3="0.5685"
                           yFract="0.12675246"
                           z3="11.50636"
                           zFract="0.53589992"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.117">
                  <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="1.05509"
                           xFract="0.13956014"
                           y3="0.58003"
                           yFract="0.12932318"
                           z3="5.35531"
                           zFract="0.24848748"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34734"
                           xFract="0.13887766"
                           y3="2.83563"
                           yFract="0.63223058"
                           z3="5.51462"
                           zFract="0.24850298"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64913"
                           xFract="0.64100682"
                           y3="0.58054"
                           yFract="0.12943689"
                           z3="5.51404"
                           zFract="0.24848555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93091"
                           xFract="0.63992281"
                           y3="2.82153"
                           yFract="0.62908685"
                           z3="5.72221"
                           zFract="0.25085939"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22601"
                           xFract="0.29317281"
                           y3="1.23516"
                           yFract="0.27539062"
                           z3="7.45051"
                           zFract="0.34280246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50233"
                           xFract="0.29157188"
                           y3="3.4713"
                           yFract="0.77395923"
                           z3="7.76811"
                           zFract="0.35035974"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80378"
                           xFract="0.79296671"
                           y3="1.22223"
                           yFract="0.27250776"
                           z3="7.76421"
                           zFract="0.3501767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09472"
                           xFract="0.79280508"
                           y3="3.47086"
                           yFract="0.77386112"
                           z3="7.92646"
                           zFract="0.35034624"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68123"
                           xFract="0.61200901"
                           y3="2.63824"
                           yFract="0.58822061"
                           z3="9.74234"
                           zFract="0.44143344"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33156"
                           xFract="0.95274927"
                           y3="4.18373"
                           yFract="0.93280224"
                           z3="8.86244"
                           zFract="0.38971782"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95075"
                           xFract="0.23201499"
                           y3="1.30667"
                           yFract="0.29133446"
                           z3="11.53491"
                           zFract="0.53605509"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96514"
                           xFract="0.31642885"
                           y3="0.57166"
                           yFract="0.12745701"
                           z3="11.50731"
                           zFract="0.53593978"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.118">
                  <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="1.05893"
                           xFract="0.14064459"
                           y3="0.57695"
                           yFract="0.12863647"
                           z3="5.35462"
                           zFract="0.24844901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34696"
                           xFract="0.13869314"
                           y3="2.83663"
                           yFract="0.63245354"
                           z3="5.51641"
                           zFract="0.24858681"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64496"
                           xFract="0.64047941"
                           y3="0.57803"
                           yFract="0.12887727"
                           z3="5.5131"
                           zFract="0.24845746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93168"
                           xFract="0.64058923"
                           y3="2.81687"
                           yFract="0.62804786"
                           z3="5.72035"
                           zFract="0.25077725"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22454"
                           xFract="0.29262651"
                           y3="1.23752"
                           yFract="0.27591681"
                           z3="7.45033"
                           zFract="0.34279428"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50264"
                           xFract="0.29050453"
                           y3="3.48145"
                           yFract="0.77622226"
                           z3="7.76716"
                           zFract="0.3502971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80464"
                           xFract="0.79200569"
                           y3="1.23238"
                           yFract="0.2747708"
                           z3="7.75925"
                           zFract="0.3499234"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09592"
                           xFract="0.79194089"
                           y3="3.48073"
                           yFract="0.77606173"
                           z3="7.92577"
                           zFract="0.35029376"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68091"
                           xFract="0.61117193"
                           y3="2.64522"
                           yFract="0.58977686"
                           z3="9.74494"
                           zFract="0.4415453"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33319"
                           xFract="0.9522703"
                           y3="4.19088"
                           yFract="0.9343964"
                           z3="8.86048"
                           zFract="0.38960876"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95041"
                           xFract="0.23111074"
                           y3="1.31422"
                           yFract="0.2930178"
                           z3="11.53561"
                           zFract="0.53607646"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.9649"
                           xFract="0.31568164"
                           y3="0.57797"
                           yFract="0.12886389"
                           z3="11.50921"
                           zFract="0.53601952"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.119">
                  <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="1.05659"
                           xFract="0.13998341"
                           y3="0.57883"
                           yFract="0.12905563"
                           z3="5.35504"
                           zFract="0.24847243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34719"
                           xFract="0.13880535"
                           y3="2.83602"
                           yFract="0.63231753"
                           z3="5.51532"
                           zFract="0.24853577"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6475"
                           xFract="0.64080054"
                           y3="0.57956"
                           yFract="0.12921839"
                           z3="5.51368"
                           zFract="0.24847492"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93121"
                           xFract="0.64018295"
                           y3="2.81971"
                           yFract="0.62868106"
                           z3="5.72149"
                           zFract="0.25082762"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22543"
                           xFract="0.2929585"
                           y3="1.23608"
                           yFract="0.27559575"
                           z3="7.45044"
                           zFract="0.3427993"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50245"
                           xFract="0.29115527"
                           y3="3.47526"
                           yFract="0.77484214"
                           z3="7.76774"
                           zFract="0.35033533"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80412"
                           xFract="0.79259263"
                           y3="1.22619"
                           yFract="0.27339068"
                           z3="7.76228"
                           zFract="0.3500781"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09518"
                           xFract="0.79246642"
                           y3="3.47471"
                           yFract="0.77471952"
                           z3="7.92619"
                           zFract="0.35032575"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68111"
                           xFract="0.61168261"
                           y3="2.64097"
                           yFract="0.58882928"
                           z3="9.74335"
                           zFract="0.44147685"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3322"
                           xFract="0.95256313"
                           y3="4.18652"
                           yFract="0.9334243"
                           z3="8.86168"
                           zFract="0.38967548"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95062"
                           xFract="0.23166334"
                           y3="1.30961"
                           yFract="0.29198996"
                           z3="11.53518"
                           zFract="0.53606328"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96505"
                           xFract="0.31613823"
                           y3="0.57412"
                           yFract="0.12800549"
                           z3="11.50805"
                           zFract="0.53597082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.120">
                  <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="1.05619"
                           xFract="0.13993495"
                           y3="0.57857"
                           yFract="0.12899766"
                           z3="5.35447"
                           zFract="0.24844714"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34723"
                           xFract="0.13883974"
                           y3="2.83578"
                           yFract="0.63226402"
                           z3="5.51553"
                           zFract="0.24854595"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6480"
                           xFract="0.64092386"
                           y3="0.57932"
                           yFract="0.12916488"
                           z3="5.51334"
                           zFract="0.24845785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93112"
                           xFract="0.64018887"
                           y3="2.8195"
                           yFract="0.62863424"
                           z3="5.72135"
                           zFract="0.25082163"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22553"
                           xFract="0.29286566"
                           y3="1.23709"
                           yFract="0.27582094"
                           z3="7.45047"
                           zFract="0.34279874"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50363"
                           xFract="0.29131343"
                           y3="3.47589"
                           yFract="0.77498261"
                           z3="7.76777"
                           zFract="0.35033229"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80407"
                           xFract="0.79235751"
                           y3="1.22822"
                           yFract="0.27384329"
                           z3="7.76226"
                           zFract="0.35007392"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09421"
                           xFract="0.79219337"
                           y3="3.47548"
                           yFract="0.7748912"
                           z3="7.92612"
                           zFract="0.35032396"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68104"
                           xFract="0.61157134"
                           y3="2.64185"
                           yFract="0.58902549"
                           z3="9.74256"
                           zFract="0.44143834"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3323"
                           xFract="0.95246807"
                           y3="4.18755"
                           yFract="0.93365395"
                           z3="8.86186"
                           zFract="0.38968196"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95057"
                           xFract="0.23148597"
                           y3="1.31112"
                           yFract="0.29232663"
                           z3="11.53516"
                           zFract="0.53605996"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96504"
                           xFract="0.31610409"
                           y3="0.57441"
                           yFract="0.12807015"
                           z3="11.50803"
                           zFract="0.53596943"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a17" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.121">
                  <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="1.05575"
                           xFract="0.1398821"
                           y3="0.57828"
                           yFract="0.12893301"
                           z3="5.35383"
                           zFract="0.24841872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34728"
                           xFract="0.1388805"
                           y3="2.8355"
                           yFract="0.63220159"
                           z3="5.51577"
                           zFract="0.24855759"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64855"
                           xFract="0.64106018"
                           y3="0.57905"
                           yFract="0.12910468"
                           z3="5.51297"
                           zFract="0.24843927"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93102"
                           xFract="0.64019508"
                           y3="2.81927"
                           yFract="0.62858296"
                           z3="5.72119"
                           zFract="0.25081476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22564"
                           xFract="0.29276254"
                           y3="1.23821"
                           yFract="0.27607065"
                           z3="7.4505"
                           zFract="0.34279797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50495"
                           xFract="0.29148977"
                           y3="3.4766"
                           yFract="0.77514091"
                           z3="7.7678"
                           zFract="0.35032871"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80402"
                           xFract="0.79209573"
                           y3="1.23049"
                           yFract="0.2743494"
                           z3="7.76224"
                           zFract="0.35006933"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09312"
                           xFract="0.79188602"
                           y3="3.47635"
                           yFract="0.77508517"
                           z3="7.92604"
                           zFract="0.35032188"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68097"
                           xFract="0.61144786"
                           y3="2.64284"
                           yFract="0.58924622"
                           z3="9.74168"
                           zFract="0.44139539"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33242"
                           xFract="0.95236355"
                           y3="4.1887"
                           yFract="0.93391035"
                           z3="8.86207"
                           zFract="0.38968959"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95052"
                           xFract="0.23128861"
                           y3="1.31281"
                           yFract="0.29270343"
                           z3="11.53513"
                           zFract="0.53605587"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96504"
                           xFract="0.31606744"
                           y3="0.57474"
                           yFract="0.12814373"
                           z3="11.5080"
                           zFract="0.53596746"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.122">
                  <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="1.05532"
                           xFract="0.13980896"
                           y3="0.57819"
                           yFract="0.12891294"
                           z3="5.35344"
                           zFract="0.24840172"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34732"
                           xFract="0.13891822"
                           y3="2.83523"
                           yFract="0.63214139"
                           z3="5.5159"
                           zFract="0.24856406"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64908"
                           xFract="0.64117708"
                           y3="0.57892"
                           yFract="0.1290757"
                           z3="5.51275"
                           zFract="0.24842758"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93093"
                           xFract="0.64017435"
                           y3="2.8193"
                           yFract="0.62858965"
                           z3="5.72108"
                           zFract="0.25080978"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22578"
                           xFract="0.29268854"
                           y3="1.23912"
                           yFract="0.27627354"
                           z3="7.45046"
                           zFract="0.34279416"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50568"
                           xFract="0.29158314"
                           y3="3.47703"
                           yFract="0.77523678"
                           z3="7.76785"
                           zFract="0.35032824"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80397"
                           xFract="0.79195501"
                           y3="1.23167"
                           yFract="0.2746125"
                           z3="7.7624"
                           zFract="0.35007504"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09248"
                           xFract="0.79170009"
                           y3="3.47691"
                           yFract="0.77521003"
                           z3="7.92602"
                           zFract="0.35032185"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68095"
                           xFract="0.61137402"
                           y3="2.64347"
                           yFract="0.58938668"
                           z3="9.74101"
                           zFract="0.44136281"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33247"
                           xFract="0.95228992"
                           y3="4.18945"
                           yFract="0.93407757"
                           z3="8.86214"
                           zFract="0.3896915"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95051"
                           xFract="0.23128334"
                           y3="1.31284"
                           yFract="0.29271012"
                           z3="11.53503"
                           zFract="0.53605113"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96503"
                           xFract="0.3159289"
                           y3="0.57597"
                           yFract="0.12841797"
                           z3="11.50794"
                           zFract="0.53596261"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.123">
                  <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="1.05484"
                           xFract="0.13972838"
                           y3="0.57808"
                           yFract="0.12888841"
                           z3="5.35302"
                           zFract="0.24838349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34736"
                           xFract="0.13896039"
                           y3="2.83492"
                           yFract="0.63207227"
                           z3="5.51604"
                           zFract="0.24857106"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64966"
                           xFract="0.64130476"
                           y3="0.57878"
                           yFract="0.12904448"
                           z3="5.51251"
                           zFract="0.24841482"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93083"
                           xFract="0.64015168"
                           y3="2.81933"
                           yFract="0.62859634"
                           z3="5.72096"
                           zFract="0.25080436"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22593"
                           xFract="0.29260537"
                           y3="1.24013"
                           yFract="0.27649873"
                           z3="7.45041"
                           zFract="0.34278968"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5065"
                           xFract="0.29168836"
                           y3="3.47751"
                           yFract="0.7753438"
                           z3="7.7679"
                           zFract="0.35032743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80391"
                           xFract="0.79179792"
                           y3="1.23298"
                           yFract="0.27490457"
                           z3="7.76258"
                           zFract="0.35008151"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09177"
                           xFract="0.79149397"
                           y3="3.47753"
                           yFract="0.77534826"
                           z3="7.92599"
                           zFract="0.35032145"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68093"
                           xFract="0.61129241"
                           y3="2.64417"
                           yFract="0.58954275"
                           z3="9.74027"
                           zFract="0.44132681"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33253"
                           xFract="0.95220934"
                           y3="4.19028"
                           yFract="0.93426263"
                           z3="8.86221"
                           zFract="0.38969324"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.9505"
                           xFract="0.23127807"
                           y3="1.31287"
                           yFract="0.29271681"
                           z3="11.53492"
                           zFract="0.53604592"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96501"
                           xFract="0.31577399"
                           y3="0.57733"
                           yFract="0.12872119"
                           z3="11.50788"
                           zFract="0.53595756"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.124">
                  <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="1.05456"
                           xFract="0.13966647"
                           y3="0.57815"
                           yFract="0.12890402"
                           z3="5.35295"
                           zFract="0.24838088"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34737"
                           xFract="0.13898786"
                           y3="2.83469"
                           yFract="0.63202099"
                           z3="5.51605"
                           zFract="0.24857189"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64999"
                           xFract="0.64137189"
                           y3="0.57875"
                           yFract="0.1290378"
                           z3="5.51248"
                           zFract="0.24841251"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93078"
                           xFract="0.64011536"
                           y3="2.81957"
                           yFract="0.62864985"
                           z3="5.72085"
                           zFract="0.25079892"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22605"
                           xFract="0.2925586"
                           y3="1.24076"
                           yFract="0.2766392"
                           z3="7.45024"
                           zFract="0.34278026"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50651"
                           xFract="0.29164254"
                           y3="3.47794"
                           yFract="0.77543968"
                           z3="7.7679"
                           zFract="0.35032668"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8039"
                           xFract="0.79177933"
                           y3="1.23313"
                           yFract="0.27493802"
                           z3="7.76278"
                           zFract="0.35009072"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09176"
                           xFract="0.79143762"
                           y3="3.47802"
                           yFract="0.77545751"
                           z3="7.92601"
                           zFract="0.3503216"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68093"
                           xFract="0.61125132"
                           y3="2.64454"
                           yFract="0.58962525"
                           z3="9.7400"
                           zFract="0.44131346"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33254"
                           xFract="0.95216129"
                           y3="4.19073"
                           yFract="0.93436296"
                           z3="8.86206"
                           zFract="0.38968539"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95049"
                           xFract="0.23123283"
                           y3="1.31326"
                           yFract="0.29280376"
                           z3="11.53483"
                           zFract="0.53604106"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96501"
                           xFract="0.31573734"
                           y3="0.57766"
                           yFract="0.12879477"
                           z3="11.50775"
                           zFract="0.53595088"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.125">
                  <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="1.05373"
                           xFract="0.13948491"
                           y3="0.57834"
                           yFract="0.12894638"
                           z3="5.35274"
                           zFract="0.24837306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34741"
                           xFract="0.13907001"
                           y3="2.83402"
                           yFract="0.63187161"
                           z3="5.51607"
                           zFract="0.24857384"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65097"
                           xFract="0.64157357"
                           y3="0.57864"
                           yFract="0.12901327"
                           z3="5.51237"
                           zFract="0.24840468"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93064"
                           xFract="0.64001055"
                           y3="2.82027"
                           yFract="0.62880592"
                           z3="5.72053"
                           zFract="0.25078306"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22638"
                           xFract="0.29241249"
                           y3="1.24265"
                           yFract="0.27706059"
                           z3="7.44974"
                           zFract="0.34275258"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50655"
                           xFract="0.291507"
                           y3="3.47923"
                           yFract="0.77572729"
                           z3="7.7679"
                           zFract="0.35032441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80387"
                           xFract="0.79172466"
                           y3="1.23357"
                           yFract="0.27503612"
                           z3="7.7634"
                           zFract="0.35011931"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09173"
                           xFract="0.79126967"
                           y3="3.47948"
                           yFract="0.77578303"
                           z3="7.92606"
                           zFract="0.35032161"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68094"
                           xFract="0.61112775"
                           y3="2.64567"
                           yFract="0.58987719"
                           z3="9.73919"
                           zFract="0.44127335"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3326"
                           xFract="0.95202518"
                           y3="4.19206"
                           yFract="0.9346595"
                           z3="8.86162"
                           zFract="0.38966225"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95046"
                           xFract="0.23109708"
                           y3="1.31443"
                           yFract="0.29306462"
                           z3="11.53456"
                           zFract="0.53602646"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96503"
                           xFract="0.31563125"
                           y3="0.57865"
                           yFract="0.1290155"
                           z3="11.50735"
                           zFract="0.53593031"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.126">
                  <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="1.05206"
                           xFract="0.13912095"
                           y3="0.57871"
                           yFract="0.12902888"
                           z3="5.35233"
                           zFract="0.24835793"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34748"
                           xFract="0.13923459"
                           y3="2.83266"
                           yFract="0.63156839"
                           z3="5.5161"
                           zFract="0.24857732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65292"
                           xFract="0.64197388"
                           y3="0.57843"
                           yFract="0.12896645"
                           z3="5.51215"
                           zFract="0.24838903"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93034"
                           xFract="0.63979485"
                           y3="2.82169"
                           yFract="0.62912252"
                           z3="5.71988"
                           zFract="0.25075091"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22706"
                           xFract="0.29212414"
                           y3="1.24643"
                           yFract="0.27790338"
                           z3="7.44874"
                           zFract="0.34269716"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50663"
                           xFract="0.29123482"
                           y3="3.48182"
                           yFract="0.77630476"
                           z3="7.76791"
                           zFract="0.35032033"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8038"
                           xFract="0.79161228"
                           y3="1.23446"
                           yFract="0.27523455"
                           z3="7.76462"
                           zFract="0.35017555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09166"
                           xFract="0.79093072"
                           y3="3.48241"
                           yFract="0.7764363"
                           z3="7.92617"
                           zFract="0.3503221"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68097"
                           xFract="0.61088477"
                           y3="2.64791"
                           yFract="0.59037662"
                           z3="9.73757"
                           zFract="0.44119314"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3327"
                           xFract="0.95174687"
                           y3="4.19474"
                           yFract="0.93525703"
                           z3="8.86072"
                           zFract="0.38961505"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.9504"
                           xFract="0.23082671"
                           y3="1.31676"
                           yFract="0.29358412"
                           z3="11.53402"
                           zFract="0.53599728"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96507"
                           xFract="0.31541908"
                           y3="0.58063"
                           yFract="0.12945696"
                           z3="11.50655"
                           zFract="0.53588917"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.127">
                  <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="1.05223"
                           xFract="0.13911051"
                           y3="0.5791"
                           yFract="0.12911583"
                           z3="5.35273"
                           zFract="0.24837564"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34747"
                           xFract="0.13924265"
                           y3="2.83257"
                           yFract="0.63154832"
                           z3="5.51562"
                           zFract="0.24855487"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65281"
                           xFract="0.64193263"
                           y3="0.57861"
                           yFract="0.12900658"
                           z3="5.51229"
                           zFract="0.24839565"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93036"
                           xFract="0.63971097"
                           y3="2.82248"
                           yFract="0.62929866"
                           z3="5.71996"
                           zFract="0.25075331"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22714"
                           xFract="0.29203631"
                           y3="1.24736"
                           yFract="0.27811073"
                           z3="7.44813"
                           zFract="0.34266661"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50628"
                           xFract="0.29101722"
                           y3="3.48317"
                           yFract="0.77660575"
                           z3="7.76743"
                           zFract="0.35029645"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80396"
                           xFract="0.7915788"
                           y3="1.23504"
                           yFract="0.27536387"
                           z3="7.76467"
                           zFract="0.35017647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0921"
                           xFract="0.7908914"
                           y3="3.48353"
                           yFract="0.77668602"
                           z3="7.92574"
                           zFract="0.35029869"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6809"
                           xFract="0.61077906"
                           y3="2.64874"
                           yFract="0.59056168"
                           z3="9.73806"
                           zFract="0.44121506"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33269"
                           xFract="0.95165831"
                           y3="4.19552"
                           yFract="0.93543094"
                           z3="8.86063"
                           zFract="0.38960953"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95038"
                           xFract="0.23074621"
                           y3="1.31745"
                           yFract="0.29373796"
                           z3="11.53369"
                           zFract="0.53598063"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96509"
                           xFract="0.31530411"
                           y3="0.5817"
                           yFract="0.12969553"
                           z3="11.50606"
                           zFract="0.53586422"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.128">
                  <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="1.05265"
                           xFract="0.13908397"
                           y3="0.58007"
                           yFract="0.1293321"
                           z3="5.35373"
                           zFract="0.24841996"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34745"
                           xFract="0.13926433"
                           y3="2.83234"
                           yFract="0.63149704"
                           z3="5.5144"
                           zFract="0.24849779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65254"
                           xFract="0.64182934"
                           y3="0.57907"
                           yFract="0.12910914"
                           z3="5.51263"
                           zFract="0.24841169"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9304"
                           xFract="0.63949547"
                           y3="2.82449"
                           yFract="0.62974681"
                           z3="5.72016"
                           zFract="0.25075926"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22734"
                           xFract="0.29181398"
                           y3="1.24971"
                           yFract="0.27863469"
                           z3="7.44661"
                           zFract="0.34259044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50541"
                           xFract="0.29047141"
                           y3="3.48657"
                           yFract="0.77736382"
                           z3="7.76623"
                           zFract="0.3502367"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80436"
                           xFract="0.79149176"
                           y3="1.23652"
                           yFract="0.27569385"
                           z3="7.76478"
                           zFract="0.35017803"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09322"
                           xFract="0.7907914"
                           y3="3.48638"
                           yFract="0.77732145"
                           z3="7.92466"
                           zFract="0.35023977"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68072"
                           xFract="0.61051325"
                           y3="2.65082"
                           yFract="0.59102544"
                           z3="9.73928"
                           zFract="0.44126963"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33267"
                           xFract="0.95143787"
                           y3="4.19747"
                           yFract="0.93586571"
                           z3="8.86038"
                           zFract="0.38959454"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95034"
                           xFract="0.23054412"
                           y3="1.3192"
                           yFract="0.29412814"
                           z3="11.53285"
                           zFract="0.53593821"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96514"
                           xFract="0.3150128"
                           y3="0.58441"
                           yFract="0.13029975"
                           z3="11.50483"
                           zFract="0.53580156"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.129">
                  <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="1.05275"
                           xFract="0.13907443"
                           y3="0.58033"
                           yFract="0.12939007"
                           z3="5.3539"
                           zFract="0.24842725"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34746"
                           xFract="0.13925293"
                           y3="2.83246"
                           yFract="0.63152379"
                           z3="5.51406"
                           zFract="0.24848153"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65246"
                           xFract="0.64179277"
                           y3="0.57926"
                           yFract="0.12915151"
                           z3="5.51267"
                           zFract="0.24841349"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93041"
                           xFract="0.63945298"
                           y3="2.82489"
                           yFract="0.62983599"
                           z3="5.72024"
                           zFract="0.25076234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22738"
                           xFract="0.29176841"
                           y3="1.25019"
                           yFract="0.27874171"
                           z3="7.44637"
                           zFract="0.34257821"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50536"
                           xFract="0.29038844"
                           y3="3.48723"
                           yFract="0.77751097"
                           z3="7.76598"
                           zFract="0.35022396"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80445"
                           xFract="0.79144252"
                           y3="1.23712"
                           yFract="0.27582763"
                           z3="7.7648"
                           zFract="0.35017771"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09334"
                           xFract="0.79075573"
                           y3="3.48691"
                           yFract="0.77743962"
                           z3="7.92442"
                           zFract="0.35022723"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68068"
                           xFract="0.61045776"
                           y3="2.65125"
                           yFract="0.59112131"
                           z3="9.73947"
                           zFract="0.44127798"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33265"
                           xFract="0.95138624"
                           y3="4.1979"
                           yFract="0.93596158"
                           z3="8.86042"
                           zFract="0.38959577"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95033"
                           xFract="0.23045222"
                           y3="1.32001"
                           yFract="0.29430874"
                           z3="11.53266"
                           zFract="0.53592793"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96517"
                           xFract="0.31499306"
                           y3="0.58464"
                           yFract="0.13035103"
                           z3="11.5045"
                           zFract="0.53578553"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.130">
                  <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="1.05302"
                           xFract="0.13904778"
                           y3="0.58104"
                           yFract="0.12954837"
                           z3="5.35436"
                           zFract="0.24844698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3475"
                           xFract="0.13922512"
                           y3="2.83278"
                           yFract="0.63159514"
                           z3="5.51311"
                           zFract="0.24843608"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65223"
                           xFract="0.64169166"
                           y3="0.57977"
                           yFract="0.12926521"
                           z3="5.51278"
                           zFract="0.24841849"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93045"
                           xFract="0.63933632"
                           y3="2.82601"
                           yFract="0.63008571"
                           z3="5.72045"
                           zFract="0.25077025"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2275"
                           xFract="0.29164389"
                           y3="1.25152"
                           yFract="0.27903824"
                           z3="7.44572"
                           zFract="0.34254499"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50523"
                           xFract="0.2901634"
                           y3="3.48903"
                           yFract="0.7779123"
                           z3="7.76529"
                           zFract="0.35018879"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8047"
                           xFract="0.79130649"
                           y3="1.23878"
                           yFract="0.27619774"
                           z3="7.76485"
                           zFract="0.35017658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09368"
                           xFract="0.79065487"
                           y3="3.48841"
                           yFract="0.77777406"
                           z3="7.92376"
                           zFract="0.35019262"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68059"
                           xFract="0.61030597"
                           y3="2.65246"
                           yFract="0.59139109"
                           z3="9.74002"
                           zFract="0.44130215"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33259"
                           xFract="0.95124359"
                           y3="4.19908"
                           yFract="0.93622467"
                           z3="8.86054"
                           zFract="0.38959963"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95028"
                           xFract="0.23019156"
                           y3="1.32227"
                           yFract="0.29481262"
                           z3="11.53213"
                           zFract="0.53589931"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96522"
                           xFract="0.31493053"
                           y3="0.58529"
                           yFract="0.13049595"
                           z3="11.5036"
                           zFract="0.53574186"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.131">
                  <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="1.05309"
                           xFract="0.1390191"
                           y3="0.58142"
                           yFract="0.1296331"
                           z3="5.35445"
                           zFract="0.24845038"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34755"
                           xFract="0.13919592"
                           y3="2.83313"
                           yFract="0.63167318"
                           z3="5.51263"
                           zFract="0.24841272"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65216"
                           xFract="0.64163926"
                           y3="0.58012"
                           yFract="0.12934325"
                           z3="5.51278"
                           zFract="0.2484181"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93046"
                           xFract="0.63928717"
                           y3="2.82647"
                           yFract="0.63018827"
                           z3="5.72056"
                           zFract="0.25077464"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.29158857"
                           y3="1.25214"
                           yFract="0.27917648"
                           z3="7.44556"
                           zFract="0.34253621"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50534"
                           xFract="0.29010692"
                           y3="3.48973"
                           yFract="0.77806837"
                           z3="7.76503"
                           zFract="0.35017505"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8048"
                           xFract="0.79120699"
                           y3="1.23985"
                           yFract="0.2764363"
                           z3="7.7649"
                           zFract="0.35017686"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0937"
                           xFract="0.79059432"
                           y3="3.48899"
                           yFract="0.77790338"
                           z3="7.92349"
                           zFract="0.35017887"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68054"
                           xFract="0.61023411"
                           y3="2.65302"
                           yFract="0.59151595"
                           z3="9.74014"
                           zFract="0.44130702"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33256"
                           xFract="0.9511756"
                           y3="4.19964"
                           yFract="0.93634953"
                           z3="8.86066"
                           zFract="0.38960444"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95027"
                           xFract="0.23011188"
                           y3="1.32297"
                           yFract="0.2949687"
                           z3="11.53184"
                           zFract="0.5358845"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96524"
                           xFract="0.3148511"
                           y3="0.58604"
                           yFract="0.13066317"
                           z3="11.50315"
                           zFract="0.53571934"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05331"
                           xFract="0.13893836"
                           y3="0.58253"
                           yFract="0.12988058"
                           z3="5.35473"
                           zFract="0.2484611"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34768"
                           xFract="0.13910444"
                           y3="2.83418"
                           yFract="0.63190728"
                           z3="5.51119"
                           zFract="0.2483427"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65197"
                           xFract="0.64148702"
                           y3="0.58116"
                           yFract="0.12957513"
                           z3="5.51276"
                           zFract="0.24841597"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9305"
                           xFract="0.63914052"
                           y3="2.82786"
                           yFract="0.63049818"
                           z3="5.72089"
                           zFract="0.25078777"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22775"
                           xFract="0.29141568"
                           y3="1.25401"
                           yFract="0.27959341"
                           z3="7.44511"
                           zFract="0.34251135"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50566"
                           xFract="0.28993555"
                           y3="3.49183"
                           yFract="0.77853658"
                           z3="7.76423"
                           zFract="0.3501329"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80509"
                           xFract="0.79090654"
                           y3="1.24306"
                           yFract="0.277152"
                           z3="7.76507"
                           zFract="0.35017868"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09375"
                           xFract="0.79040741"
                           y3="3.49076"
                           yFract="0.77829802"
                           z3="7.92267"
                           zFract="0.3501371"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68042"
                           xFract="0.61002211"
                           y3="2.65472"
                           yFract="0.59189498"
                           z3="9.74048"
                           zFract="0.44132056"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33245"
                           xFract="0.95096441"
                           y3="4.20135"
                           yFract="0.93673079"
                           z3="8.86105"
                           zFract="0.38962029"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95022"
                           xFract="0.22986898"
                           y3="1.32507"
                           yFract="0.29543691"
                           z3="11.53097"
                           zFract="0.53584012"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.9653"
                           xFract="0.31461392"
                           y3="0.58828"
                           yFract="0.1311626"
                           z3="11.5018"
                           zFract="0.53565177"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.133">
                  <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="1.05375"
                           xFract="0.13877575"
                           y3="0.58476"
                           yFract="0.13037778"
                           z3="5.35528"
                           zFract="0.24848204"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34795"
                           xFract="0.1389234"
                           y3="2.83628"
                           yFract="0.6323755"
                           z3="5.5083"
                           zFract="0.24820215"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65157"
                           xFract="0.64117979"
                           y3="0.58323"
                           yFract="0.13003665"
                           z3="5.51274"
                           zFract="0.24841273"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93059"
                           xFract="0.63885028"
                           y3="2.83063"
                           yFract="0.63111578"
                           z3="5.72155"
                           zFract="0.250814"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22813"
                           xFract="0.29107488"
                           y3="1.25774"
                           yFract="0.28042505"
                           z3="7.44419"
                           zFract="0.34246065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5063"
                           xFract="0.28959393"
                           y3="3.49602"
                           yFract="0.77947078"
                           z3="7.76263"
                           zFract="0.35004862"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80568"
                           xFract="0.79030648"
                           y3="1.24949"
                           yFract="0.27858563"
                           z3="7.7654"
                           zFract="0.3501818"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09385"
                           xFract="0.7900358"
                           y3="3.49428"
                           yFract="0.77908283"
                           z3="7.92104"
                           zFract="0.35005408"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68017"
                           xFract="0.60959838"
                           y3="2.6581"
                           yFract="0.59264858"
                           z3="9.74117"
                           zFract="0.44134817"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33222"
                           xFract="0.95054234"
                           y3="4.20475"
                           yFract="0.93748885"
                           z3="8.86181"
                           zFract="0.38965111"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95014"
                           xFract="0.22938706"
                           y3="1.32927"
                           yFract="0.29637334"
                           z3="11.52924"
                           zFract="0.53575176"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96542"
                           xFract="0.31413734"
                           y3="0.59278"
                           yFract="0.13216592"
                           z3="11.4991"
                           zFract="0.5355166"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.134">
                  <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="1.05343"
                           xFract="0.13863615"
                           y3="0.58546"
                           yFract="0.13053385"
                           z3="5.35483"
                           zFract="0.24846057"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34805"
                           xFract="0.13881502"
                           y3="2.83743"
                           yFract="0.6326319"
                           z3="5.50813"
                           zFract="0.24819193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65193"
                           xFract="0.64114277"
                           y3="0.58419"
                           yFract="0.1302507"
                           z3="5.51256"
                           zFract="0.2484016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.6388189"
                           y3="2.83093"
                           yFract="0.63118267"
                           z3="5.72134"
                           zFract="0.25080357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22834"
                           xFract="0.29100109"
                           y3="1.25877"
                           yFract="0.2806547"
                           z3="7.44456"
                           zFract="0.34247577"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50625"
                           xFract="0.28948542"
                           y3="3.49691"
                           yFract="0.77966922"
                           z3="7.76271"
                           zFract="0.35005105"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80567"
                           xFract="0.79018682"
                           y3="1.25055"
                           yFract="0.27882197"
                           z3="7.76579"
                           zFract="0.35019844"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09402"
                           xFract="0.78996316"
                           y3="3.49523"
                           yFract="0.77929465"
                           z3="7.9211"
                           zFract="0.35005483"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68008"
                           xFract="0.60947214"
                           y3="2.65908"
                           yFract="0.59286708"
                           z3="9.7407"
                           zFract="0.44132463"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33222"
                           xFract="0.95041906"
                           y3="4.20586"
                           yFract="0.93773634"
                           z3="8.86159"
                           zFract="0.38963888"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95013"
                           xFract="0.22932293"
                           y3="1.32983"
                           yFract="0.2964982"
                           z3="11.52872"
                           zFract="0.53572634"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96544"
                           xFract="0.31392575"
                           y3="0.59472"
                           yFract="0.13259846"
                           z3="11.49834"
                           zFract="0.53547747"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.135">
                  <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="1.05317"
                           xFract="0.13852035"
                           y3="0.58605"
                           yFract="0.1306654"
                           z3="5.35445"
                           zFract="0.24844242"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34814"
                           xFract="0.1387258"
                           y3="2.83839"
                           yFract="0.63284594"
                           z3="5.50798"
                           zFract="0.24818299"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65223"
                           xFract="0.64111192"
                           y3="0.58499"
                           yFract="0.13042906"
                           z3="5.51242"
                           zFract="0.24839279"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93061"
                           xFract="0.63879195"
                           y3="2.83119"
                           yFract="0.63124064"
                           z3="5.72116"
                           zFract="0.25079462"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22852"
                           xFract="0.29093926"
                           y3="1.25964"
                           yFract="0.28084867"
                           z3="7.44487"
                           zFract="0.34248841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50621"
                           xFract="0.28939439"
                           y3="3.49766"
                           yFract="0.77983644"
                           z3="7.76278"
                           zFract="0.35005321"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80567"
                           xFract="0.79008686"
                           y3="1.25145"
                           yFract="0.27902263"
                           z3="7.76612"
                           zFract="0.3502125"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09416"
                           xFract="0.78990138"
                           y3="3.49603"
                           yFract="0.77947301"
                           z3="7.92115"
                           zFract="0.35005545"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6800"
                           xFract="0.60936672"
                           y3="2.65989"
                           yFract="0.59304768"
                           z3="9.74031"
                           zFract="0.44130512"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33222"
                           xFract="0.95031577"
                           y3="4.20679"
                           yFract="0.93794369"
                           z3="8.8614"
                           zFract="0.38962837"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95013"
                           xFract="0.22927073"
                           y3="1.3303"
                           yFract="0.29660299"
                           z3="11.52829"
                           zFract="0.53570528"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96546"
                           xFract="0.3137497"
                           y3="0.59634"
                           yFract="0.13295965"
                           z3="11.4977"
                           zFract="0.53544453"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05296"
                           xFract="0.13843311"
                           y3="0.58647"
                           yFract="0.13075904"
                           z3="5.35413"
                           zFract="0.24842724"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34819"
                           xFract="0.13865661"
                           y3="2.8391"
                           yFract="0.63300425"
                           z3="5.50804"
                           zFract="0.24818449"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65248"
                           xFract="0.64109361"
                           y3="0.58559"
                           yFract="0.13056284"
                           z3="5.51231"
                           zFract="0.24838588"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93062"
                           xFract="0.63877945"
                           y3="2.83132"
                           yFract="0.63126962"
                           z3="5.72098"
                           zFract="0.25078588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22865"
                           xFract="0.29090109"
                           y3="1.26021"
                           yFract="0.28097576"
                           z3="7.44515"
                           zFract="0.34250029"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50615"
                           xFract="0.28933392"
                           y3="3.4981"
                           yFract="0.77993454"
                           z3="7.76292"
                           zFract="0.35005925"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80564"
                           xFract="0.79003775"
                           y3="1.25184"
                           yFract="0.27910959"
                           z3="7.76637"
                           zFract="0.35022372"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09428"
                           xFract="0.7898646"
                           y3="3.49657"
                           yFract="0.77959341"
                           z3="7.92125"
                           zFract="0.35005892"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67995"
                           xFract="0.60929374"
                           y3="2.66046"
                           yFract="0.59317476"
                           z3="9.73996"
                           zFract="0.44128781"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33223"
                           xFract="0.9502444"
                           y3="4.20745"
                           yFract="0.93809084"
                           z3="8.8612"
                           zFract="0.38961781"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95012"
                           xFract="0.22917217"
                           y3="1.33117"
                           yFract="0.29679696"
                           z3="11.52801"
                           zFract="0.53569065"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96549"
                           xFract="0.31369441"
                           y3="0.59689"
                           yFract="0.13308228"
                           z3="11.49724"
                           zFract="0.53542184"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.137">
                  <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="1.05233"
                           xFract="0.13817248"
                           y3="0.58772"
                           yFract="0.13103774"
                           z3="5.35315"
                           zFract="0.24838076"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34832"
                           xFract="0.13844629"
                           y3="2.84122"
                           yFract="0.63347692"
                           z3="5.50823"
                           zFract="0.24818953"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65322"
                           xFract="0.64103454"
                           y3="0.58741"
                           yFract="0.13096863"
                           z3="5.5120"
                           zFract="0.24836609"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93065"
                           xFract="0.63874416"
                           y3="2.83169"
                           yFract="0.63135212"
                           z3="5.72044"
                           zFract="0.25075972"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22903"
                           xFract="0.29078464"
                           y3="1.26192"
                           yFract="0.28135702"
                           z3="7.44601"
                           zFract="0.34253688"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50596"
                           xFract="0.28914948"
                           y3="3.49943"
                           yFract="0.78023108"
                           z3="7.76332"
                           zFract="0.35007643"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80552"
                           xFract="0.78988238"
                           y3="1.25303"
                           yFract="0.27937491"
                           z3="7.7671"
                           zFract="0.3502565"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09462"
                           xFract="0.78975263"
                           y3="3.49817"
                           yFract="0.77995015"
                           z3="7.92157"
                           zFract="0.35007035"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67981"
                           xFract="0.60907898"
                           y3="2.66215"
                           yFract="0.59355157"
                           z3="9.73889"
                           zFract="0.44123494"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33227"
                           xFract="0.95003445"
                           y3="4.20941"
                           yFract="0.93852784"
                           z3="8.8606"
                           zFract="0.38958613"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95008"
                           xFract="0.22887568"
                           y3="1.33377"
                           yFract="0.29737666"
                           z3="11.5272"
                           zFract="0.53564824"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96557"
                           xFract="0.3135244"
                           y3="0.59856"
                           yFract="0.13345462"
                           z3="11.49587"
                           zFract="0.53535422"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.138">
                  <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="1.05107"
                           xFract="0.13765012"
                           y3="0.59023"
                           yFract="0.13159737"
                           z3="5.35119"
                           zFract="0.24828779"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34858"
                           xFract="0.13802454"
                           y3="2.84547"
                           yFract="0.6344245"
                           z3="5.50861"
                           zFract="0.2481996"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6547"
                           xFract="0.64091751"
                           y3="0.59104"
                           yFract="0.13177797"
                           z3="5.51137"
                           zFract="0.24832606"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93072"
                           xFract="0.6386755"
                           y3="2.83243"
                           yFract="0.63151711"
                           z3="5.71936"
                           zFract="0.25070736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22979"
                           xFract="0.29055174"
                           y3="1.26534"
                           yFract="0.28211954"
                           z3="7.44773"
                           zFract="0.34261008"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50559"
                           xFract="0.28878252"
                           y3="3.50209"
                           yFract="0.78082415"
                           z3="7.76412"
                           zFract="0.35011078"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8053"
                           xFract="0.78957663"
                           y3="1.2554"
                           yFract="0.27990332"
                           z3="7.76856"
                           zFract="0.35032201"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09531"
                           xFract="0.78952952"
                           y3="3.50138"
                           yFract="0.78066585"
                           z3="7.92221"
                           zFract="0.35009318"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67951"
                           xFract="0.60864337"
                           y3="2.66555"
                           yFract="0.59430963"
                           z3="9.73677"
                           zFract="0.44113017"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33235"
                           xFract="0.94961344"
                           y3="4.21334"
                           yFract="0.93940407"
                           z3="8.85939"
                           zFract="0.38952228"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95001"
                           xFract="0.22828351"
                           y3="1.33898"
                           yFract="0.29853828"
                           z3="11.52558"
                           zFract="0.53556335"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96573"
                           xFract="0.31318661"
                           y3="0.60188"
                           yFract="0.13419485"
                           z3="11.49312"
                           zFract="0.53521856"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.139">
                  <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="1.0517"
                           xFract="0.13790964"
                           y3="0.58899"
                           yFract="0.1313209"
                           z3="5.35216"
                           zFract="0.24833378"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34845"
                           xFract="0.13823375"
                           y3="2.84336"
                           yFract="0.63395405"
                           z3="5.50842"
                           zFract="0.24819454"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65396"
                           xFract="0.64097547"
                           y3="0.58923"
                           yFract="0.13137441"
                           z3="5.51168"
                           zFract="0.24834583"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93069"
                           xFract="0.6387108"
                           y3="2.83206"
                           yFract="0.63143461"
                           z3="5.7199"
                           zFract="0.25073352"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22941"
                           xFract="0.29066708"
                           y3="1.26364"
                           yFract="0.28174051"
                           z3="7.44688"
                           zFract="0.34257393"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50577"
                           xFract="0.28896392"
                           y3="3.50077"
                           yFract="0.78052984"
                           z3="7.76372"
                           zFract="0.3500936"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80541"
                           xFract="0.78972895"
                           y3="1.25422"
                           yFract="0.27964023"
                           z3="7.76783"
                           zFract="0.35028925"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09497"
                           xFract="0.78964038"
                           y3="3.49979"
                           yFract="0.78031134"
                           z3="7.92189"
                           zFract="0.35008172"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67966"
                           xFract="0.60886007"
                           y3="2.66386"
                           yFract="0.59393283"
                           z3="9.73783"
                           zFract="0.44118254"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33231"
                           xFract="0.94982228"
                           y3="4.21139"
                           yFract="0.9389693"
                           z3="8.85999"
                           zFract="0.38955395"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95004"
                           xFract="0.22857696"
                           y3="1.33639"
                           yFract="0.29796081"
                           z3="11.52639"
                           zFract="0.53560578"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96565"
                           xFract="0.3133544"
                           y3="0.60023"
                           yFract="0.13382697"
                           z3="11.49449"
                           zFract="0.53528614"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.140">
                  <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="1.05182"
                           xFract="0.1378773"
                           y3="0.58949"
                           yFract="0.13143238"
                           z3="5.35211"
                           zFract="0.24833024"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34842"
                           xFract="0.13816686"
                           y3="2.84391"
                           yFract="0.63407668"
                           z3="5.50887"
                           zFract="0.24821493"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65391"
                           xFract="0.64089806"
                           y3="0.58984"
                           yFract="0.13151042"
                           z3="5.51172"
                           zFract="0.24834684"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93077"
                           xFract="0.63868961"
                           y3="2.83239"
                           yFract="0.63150819"
                           z3="5.71981"
                           zFract="0.2507285"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22943"
                           xFract="0.29061652"
                           y3="1.26413"
                           yFract="0.28184976"
                           z3="7.44696"
                           zFract="0.34257683"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50582"
                           xFract="0.28893139"
                           y3="3.50115"
                           yFract="0.78061457"
                           z3="7.76378"
                           zFract="0.35009565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80542"
                           xFract="0.78971201"
                           y3="1.25439"
                           yFract="0.27967814"
                           z3="7.76786"
                           zFract="0.35029035"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09494"
                           xFract="0.78958793"
                           y3="3.50021"
                           yFract="0.78040498"
                           z3="7.9219"
                           zFract="0.35008158"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67957"
                           xFract="0.60877048"
                           y3="2.66451"
                           yFract="0.59407775"
                           z3="9.73755"
                           zFract="0.44116851"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33236"
                           xFract="0.94976309"
                           y3="4.21201"
                           yFract="0.93910754"
                           z3="8.85986"
                           zFract="0.38954664"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95004"
                           xFract="0.22850921"
                           y3="1.3370"
                           yFract="0.29809682"
                           z3="11.5261"
                           zFract="0.53559109"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96567"
                           xFract="0.31326608"
                           y3="0.60106"
                           yFract="0.13401202"
                           z3="11.49403"
                           zFract="0.53526301"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.141">
                  <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="1.05219"
                           xFract="0.13778224"
                           y3="0.59099"
                           yFract="0.13176682"
                           z3="5.35195"
                           zFract="0.24831912"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34832"
                           xFract="0.13796206"
                           y3="2.84558"
                           yFract="0.63444902"
                           z3="5.51021"
                           zFract="0.24827561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65374"
                           xFract="0.64066084"
                           y3="0.59168"
                           yFract="0.13192066"
                           z3="5.51184"
                           zFract="0.24834992"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93102"
                           xFract="0.6386291"
                           y3="2.83337"
                           yFract="0.63172669"
                           z3="5.71956"
                           zFract="0.25071435"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22947"
                           xFract="0.29045877"
                           y3="1.26562"
                           yFract="0.28218197"
                           z3="7.44719"
                           zFract="0.34258507"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.28882991"
                           y3="3.50229"
                           yFract="0.78086874"
                           z3="7.76398"
                           zFract="0.35010281"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80545"
                           xFract="0.78966005"
                           y3="1.25491"
                           yFract="0.27979407"
                           z3="7.76795"
                           zFract="0.35029364"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09485"
                           xFract="0.78942837"
                           y3="3.50149"
                           yFract="0.78069037"
                           z3="7.92192"
                           zFract="0.35008065"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67933"
                           xFract="0.60850751"
                           y3="2.66646"
                           yFract="0.59451252"
                           z3="9.73674"
                           zFract="0.44112776"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3325"
                           xFract="0.94958136"
                           y3="4.21389"
                           yFract="0.9395267"
                           z3="8.85948"
                           zFract="0.38952518"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95003"
                           xFract="0.22830181"
                           y3="1.33885"
                           yFract="0.29850929"
                           z3="11.52525"
                           zFract="0.53554795"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96574"
                           xFract="0.31300085"
                           y3="0.60357"
                           yFract="0.13457165"
                           z3="11.49264"
                           zFract="0.53519307"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.142">
                  <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="1.05293"
                           xFract="0.1375899"
                           y3="0.59401"
                           yFract="0.13244016"
                           z3="5.35162"
                           zFract="0.24829639"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34813"
                           xFract="0.13755549"
                           y3="2.84891"
                           yFract="0.63519148"
                           z3="5.51289"
                           zFract="0.24839695"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6534"
                           xFract="0.64018862"
                           y3="0.59534"
                           yFract="0.13273669"
                           z3="5.51208"
                           zFract="0.2483561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93153"
                           xFract="0.63851113"
                           y3="2.83532"
                           yFract="0.63216146"
                           z3="5.71904"
                           zFract="0.25068511"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22956"
                           xFract="0.29014743"
                           y3="1.26858"
                           yFract="0.28284193"
                           z3="7.44766"
                           zFract="0.34260203"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50621"
                           xFract="0.28862584"
                           y3="3.50458"
                           yFract="0.78137932"
                           z3="7.76437"
                           zFract="0.35011662"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80551"
                           xFract="0.78955615"
                           y3="1.25595"
                           yFract="0.28002595"
                           z3="7.76812"
                           zFract="0.35029974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09468"
                           xFract="0.78911119"
                           y3="3.50405"
                           yFract="0.78126115"
                           z3="7.92196"
                           zFract="0.35007875"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67885"
                           xFract="0.60798157"
                           y3="2.67036"
                           yFract="0.59538206"
                           z3="9.73511"
                           zFract="0.44104578"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33279"
                           xFract="0.94922205"
                           y3="4.21763"
                           yFract="0.94036057"
                           z3="8.85872"
                           zFract="0.38948226"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95001"
                           xFract="0.22788702"
                           y3="1.34255"
                           yFract="0.29933424"
                           z3="11.52355"
                           zFract="0.53546168"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96589"
                           xFract="0.31247231"
                           y3="0.60859"
                           yFract="0.13569091"
                           z3="11.48988"
                           zFract="0.53505412"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.143">
                  <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="1.05306"
                           xFract="0.13757616"
                           y3="0.59436"
                           yFract="0.13251819"
                           z3="5.35163"
                           zFract="0.2482959"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34811"
                           xFract="0.13750831"
                           y3="2.8493"
                           yFract="0.63527843"
                           z3="5.51319"
                           zFract="0.24841051"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65333"
                           xFract="0.64012955"
                           y3="0.59575"
                           yFract="0.13282811"
                           z3="5.51212"
                           zFract="0.2483575"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93159"
                           xFract="0.63849052"
                           y3="2.83561"
                           yFract="0.63222612"
                           z3="5.71901"
                           zFract="0.25068304"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22955"
                           xFract="0.29010885"
                           y3="1.26891"
                           yFract="0.28291551"
                           z3="7.4477"
                           zFract="0.34260339"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50627"
                           xFract="0.28860745"
                           y3="3.50485"
                           yFract="0.78143952"
                           z3="7.76439"
                           zFract="0.35011694"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80553"
                           xFract="0.78954225"
                           y3="1.25611"
                           yFract="0.28006163"
                           z3="7.76807"
                           zFract="0.35029706"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09463"
                           xFract="0.78906931"
                           y3="3.50434"
                           yFract="0.78132581"
                           z3="7.92194"
                           zFract="0.35007746"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6788"
                           xFract="0.60792081"
                           y3="2.67082"
                           yFract="0.59548462"
                           z3="9.73497"
                           zFract="0.44103855"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33283"
                           xFract="0.94918425"
                           y3="4.21804"
                           yFract="0.94045198"
                           z3="8.85866"
                           zFract="0.38947863"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95001"
                           xFract="0.22781594"
                           y3="1.34319"
                           yFract="0.29947694"
                           z3="11.52336"
                           zFract="0.53545165"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96591"
                           xFract="0.31242953"
                           y3="0.60901"
                           yFract="0.13578455"
                           z3="11.48953"
                           zFract="0.53503686"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.144">
                  <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="1.05345"
                           xFract="0.13753272"
                           y3="0.59543"
                           yFract="0.13275676"
                           z3="5.35168"
                           zFract="0.24829534"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34804"
                           xFract="0.13736594"
                           y3="2.85046"
                           yFract="0.63553706"
                           z3="5.5141"
                           zFract="0.24845168"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65312"
                           xFract="0.63995234"
                           y3="0.59698"
                           yFract="0.13310235"
                           z3="5.51223"
                           zFract="0.24836124"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93175"
                           xFract="0.63842705"
                           y3="2.83646"
                           yFract="0.63241563"
                           z3="5.71892"
                           zFract="0.25067691"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22951"
                           xFract="0.28999227"
                           y3="1.26989"
                           yFract="0.28313401"
                           z3="7.44781"
                           zFract="0.34260706"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50642"
                           xFract="0.28854649"
                           y3="3.50566"
                           yFract="0.78162011"
                           z3="7.76443"
                           zFract="0.35011704"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80559"
                           xFract="0.78950054"
                           y3="1.25659"
                           yFract="0.28016865"
                           z3="7.76793"
                           zFract="0.35028949"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09447"
                           xFract="0.78894065"
                           y3="3.50522"
                           yFract="0.78152201"
                           z3="7.92188"
                           zFract="0.35007363"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67865"
                           xFract="0.60773744"
                           y3="2.67221"
                           yFract="0.59579454"
                           z3="9.73455"
                           zFract="0.44101686"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33293"
                           xFract="0.94906475"
                           y3="4.21929"
                           yFract="0.94073068"
                           z3="8.85851"
                           zFract="0.38946918"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.94999"
                           xFract="0.22759883"
                           y3="1.34511"
                           yFract="0.29990502"
                           z3="11.52276"
                           zFract="0.53542021"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96598"
                           xFract="0.31230424"
                           y3="0.61026"
                           yFract="0.13606325"
                           z3="11.48849"
                           zFract="0.53498554"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05422"
                           xFract="0.1374428"
                           y3="0.59758"
                           yFract="0.13323612"
                           z3="5.35177"
                           zFract="0.24829377"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3479"
                           xFract="0.13708121"
                           y3="2.85278"
                           yFract="0.63605433"
                           z3="5.51591"
                           zFract="0.24853355"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6527"
                           xFract="0.63959793"
                           y3="0.59944"
                           yFract="0.13365083"
                           z3="5.51246"
                           zFract="0.24836919"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93209"
                           xFract="0.63830176"
                           y3="2.83818"
                           yFract="0.63279912"
                           z3="5.71874"
                           zFract="0.25066457"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22944"
                           xFract="0.28975995"
                           y3="1.27186"
                           yFract="0.28357324"
                           z3="7.44803"
                           zFract="0.34261434"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50674"
                           xFract="0.28842733"
                           y3="3.50729"
                           yFract="0.78198354"
                           z3="7.76453"
                           zFract="0.35011811"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8057"
                           xFract="0.78941407"
                           y3="1.25756"
                           yFract="0.28038492"
                           z3="7.76765"
                           zFract="0.35027435"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09416"
                           xFract="0.78868747"
                           y3="3.50696"
                           yFract="0.78190996"
                           z3="7.92177"
                           zFract="0.35006643"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67835"
                           xFract="0.60736957"
                           y3="2.6750"
                           yFract="0.5964166"
                           z3="9.73371"
                           zFract="0.44097346"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33312"
                           xFract="0.94882605"
                           y3="4.22177"
                           yFract="0.94128362"
                           z3="8.85821"
                           zFract="0.38945035"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.94996"
                           xFract="0.22716655"
                           y3="1.34895"
                           yFract="0.30076118"
                           z3="11.52158"
                           zFract="0.53535825"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96611"
                           xFract="0.31205172"
                           y3="0.61276"
                           yFract="0.13662065"
                           z3="11.48642"
                           zFract="0.53488339"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.146">
                  <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="1.05399"
                           xFract="0.13747053"
                           y3="0.59693"
                           yFract="0.1330912"
                           z3="5.35174"
                           zFract="0.24829411"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34794"
                           xFract="0.13716669"
                           y3="2.85208"
                           yFract="0.63589826"
                           z3="5.51536"
                           zFract="0.24850867"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65283"
                           xFract="0.63970525"
                           y3="0.5987"
                           yFract="0.13348584"
                           z3="5.51239"
                           zFract="0.24836675"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93199"
                           xFract="0.63834017"
                           y3="2.83766"
                           yFract="0.63268318"
                           z3="5.7188"
                           zFract="0.25066856"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22946"
                           xFract="0.28982934"
                           y3="1.27127"
                           yFract="0.28344169"
                           z3="7.44796"
                           zFract="0.34261197"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50664"
                           xFract="0.28846241"
                           y3="3.5068"
                           yFract="0.78187429"
                           z3="7.7645"
                           zFract="0.3501178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80567"
                           xFract="0.78944159"
                           y3="1.25726"
                           yFract="0.28031803"
                           z3="7.76774"
                           zFract="0.35027918"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09426"
                           xFract="0.78876566"
                           y3="3.50643"
                           yFract="0.78179179"
                           z3="7.9218"
                           zFract="0.35006844"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67844"
                           xFract="0.60748026"
                           y3="2.67416"
                           yFract="0.59622931"
                           z3="9.73396"
                           zFract="0.44098639"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33306"
                           xFract="0.94889775"
                           y3="4.22102"
                           yFract="0.9411164"
                           z3="8.8583"
                           zFract="0.38945602"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.94997"
                           xFract="0.22729732"
                           y3="1.34779"
                           yFract="0.30050255"
                           z3="11.52194"
                           zFract="0.53537713"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96607"
                           xFract="0.31212728"
                           y3="0.61201"
                           yFract="0.13645343"
                           z3="11.48705"
                           zFract="0.53491446"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.147">
                  <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="1.0541"
                           xFract="0.13747958"
                           y3="0.59704"
                           yFract="0.13311572"
                           z3="5.35186"
                           zFract="0.24829927"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34796"
                           xFract="0.13715612"
                           y3="2.85221"
                           yFract="0.63592724"
                           z3="5.51533"
                           zFract="0.24850698"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65277"
                           xFract="0.63968588"
                           y3="0.59877"
                           yFract="0.13350144"
                           z3="5.51242"
                           zFract="0.24836822"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93199"
                           xFract="0.63831463"
                           y3="2.83789"
                           yFract="0.63273446"
                           z3="5.71886"
                           zFract="0.250671"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22941"
                           xFract="0.28981301"
                           y3="1.27133"
                           yFract="0.28345507"
                           z3="7.44797"
                           zFract="0.34261248"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50669"
                           xFract="0.28845986"
                           y3="3.50691"
                           yFract="0.78189881"
                           z3="7.76443"
                           zFract="0.35011417"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8057"
                           xFract="0.78942296"
                           y3="1.25748"
                           yFract="0.28036708"
                           z3="7.76753"
                           zFract="0.35026882"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09417"
                           xFract="0.78873716"
                           y3="3.50653"
                           yFract="0.78181409"
                           z3="7.92175"
                           zFract="0.35006618"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67844"
                           xFract="0.60746138"
                           y3="2.67433"
                           yFract="0.59626721"
                           z3="9.73407"
                           zFract="0.44099129"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33306"
                           xFract="0.9488922"
                           y3="4.22107"
                           yFract="0.94112755"
                           z3="8.85839"
                           zFract="0.38946018"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.94997"
                           xFract="0.22727177"
                           y3="1.34802"
                           yFract="0.30055383"
                           z3="11.52185"
                           zFract="0.5353725"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96608"
                           xFract="0.31210256"
                           y3="0.61225"
                           yFract="0.13650694"
                           z3="11.4869"
                           zFract="0.53490696"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.148">
                  <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="1.05443"
                           xFract="0.13750672"
                           y3="0.59737"
                           yFract="0.1331893"
                           z3="5.35223"
                           zFract="0.24831521"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34801"
                           xFract="0.13712358"
                           y3="2.85259"
                           yFract="0.63601197"
                           z3="5.51523"
                           zFract="0.24850148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65258"
                           xFract="0.63962582"
                           y3="0.59898"
                           yFract="0.13354827"
                           z3="5.51248"
                           zFract="0.24837125"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93199"
                           xFract="0.638238"
                           y3="2.83858"
                           yFract="0.63288831"
                           z3="5.71906"
                           zFract="0.25067928"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22928"
                           xFract="0.28976789"
                           y3="1.27151"
                           yFract="0.2834952"
                           z3="7.44798"
                           zFract="0.34261303"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50683"
                           xFract="0.28844917"
                           y3="3.50725"
                           yFract="0.78197462"
                           z3="7.76421"
                           zFract="0.35010283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80578"
                           xFract="0.78936734"
                           y3="1.25812"
                           yFract="0.28050977"
                           z3="7.76691"
                           zFract="0.35023829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09392"
                           xFract="0.78865662"
                           y3="3.50682"
                           yFract="0.78187875"
                           z3="7.92159"
                           zFract="0.35005887"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67842"
                           xFract="0.60740088"
                           y3="2.67484"
                           yFract="0.59638092"
                           z3="9.73439"
                           zFract="0.44100559"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33306"
                           xFract="0.94887554"
                           y3="4.22122"
                           yFract="0.94116099"
                           z3="8.85866"
                           zFract="0.38947266"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.94997"
                           xFract="0.22719514"
                           y3="1.34871"
                           yFract="0.30070767"
                           z3="11.52158"
                           zFract="0.53535862"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96611"
                           xFract="0.31202728"
                           y3="0.61298"
                           yFract="0.1366697"
                           z3="11.48644"
                           zFract="0.53488396"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.149">
                  <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="1.0551"
                           xFract="0.13756406"
                           y3="0.59802"
                           yFract="0.13333423"
                           z3="5.35297"
                           zFract="0.24834708"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3481"
                           xFract="0.13705435"
                           y3="2.85337"
                           yFract="0.63618588"
                           z3="5.51502"
                           zFract="0.24849002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65221"
                           xFract="0.63950764"
                           y3="0.5994"
                           yFract="0.13364191"
                           z3="5.51262"
                           zFract="0.24837822"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9320"
                           xFract="0.63808555"
                           y3="2.83997"
                           yFract="0.63319822"
                           z3="5.71946"
                           zFract="0.25069579"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22902"
                           xFract="0.28967764"
                           y3="1.27187"
                           yFract="0.28357547"
                           z3="7.44801"
                           zFract="0.34261459"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50712"
                           xFract="0.28842971"
                           y3="3.50793"
                           yFract="0.78212623"
                           z3="7.76378"
                           zFract="0.35008058"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80596"
                           xFract="0.78925887"
                           y3="1.25941"
                           yFract="0.28079739"
                           z3="7.76566"
                           zFract="0.35017668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09343"
                           xFract="0.78849636"
                           y3="3.50741"
                           yFract="0.78201029"
                           z3="7.92127"
                           zFract="0.35004421"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67839"
                           xFract="0.6072829"
                           y3="2.67585"
                           yFract="0.59660611"
                           z3="9.73504"
                           zFract="0.44103463"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33306"
                           xFract="0.94884111"
                           y3="4.22153"
                           yFract="0.94123011"
                           z3="8.85921"
                           zFract="0.38949807"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.94997"
                           xFract="0.22704187"
                           y3="1.35009"
                           yFract="0.30101536"
                           z3="11.52105"
                           zFract="0.53533133"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96617"
                           xFract="0.31187562"
                           y3="0.61445"
                           yFract="0.13699745"
                           z3="11.48553"
                           zFract="0.53483843"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.150">
                  <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="1.05644"
                           xFract="0.13767763"
                           y3="0.59933"
                           yFract="0.1336263"
                           z3="5.35443"
                           zFract="0.24840986"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3483"
                           xFract="0.13691976"
                           y3="2.85493"
                           yFract="0.63653369"
                           z3="5.5146"
                           zFract="0.24846704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65147"
                           xFract="0.63927018"
                           y3="0.60025"
                           yFract="0.13383142"
                           z3="5.51289"
                           zFract="0.24839166"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93201"
                           xFract="0.63778096"
                           y3="2.84273"
                           yFract="0.63381359"
                           z3="5.72026"
                           zFract="0.25072887"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22849"
                           xFract="0.2894941"
                           y3="1.2726"
                           yFract="0.28373823"
                           z3="7.44808"
                           zFract="0.3426182"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5077"
                           xFract="0.2883908"
                           y3="3.50929"
                           yFract="0.78242946"
                           z3="7.76291"
                           zFract="0.35003562"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80631"
                           xFract="0.78904111"
                           y3="1.26198"
                           yFract="0.2813704"
                           z3="7.76317"
                           zFract="0.35005397"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09243"
                           xFract="0.78817309"
                           y3="3.50858"
                           yFract="0.78227115"
                           z3="7.92064"
                           zFract="0.35001544"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67833"
                           xFract="0.60704585"
                           y3="2.67788"
                           yFract="0.59705872"
                           z3="9.73633"
                           zFract="0.44109224"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33305"
                           xFract="0.94877254"
                           y3="4.22213"
                           yFract="0.94136389"
                           z3="8.8603"
                           zFract="0.38954849"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.94997"
                           xFract="0.22673645"
                           y3="1.35284"
                           yFract="0.3016285"
                           z3="11.51998"
                           zFract="0.53527628"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96629"
                           xFract="0.31157452"
                           y3="0.61737"
                           yFract="0.13764849"
                           z3="11.48371"
                           zFract="0.53474739"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.151">
                  <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="1.05595"
                           xFract="0.1376351"
                           y3="0.59886"
                           yFract="0.13352151"
                           z3="5.3539"
                           zFract="0.24838707"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34823"
                           xFract="0.13696953"
                           y3="2.85436"
                           yFract="0.63640661"
                           z3="5.51475"
                           zFract="0.24847526"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65174"
                           xFract="0.63935681"
                           y3="0.59994"
                           yFract="0.13376231"
                           z3="5.51279"
                           zFract="0.24838668"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93201"
                           xFract="0.63789313"
                           y3="2.84172"
                           yFract="0.6335884"
                           z3="5.71997"
                           zFract="0.25071688"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22868"
                           xFract="0.28955971"
                           y3="1.27234"
                           yFract="0.28368026"
                           z3="7.44805"
                           zFract="0.34261668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50749"
                           xFract="0.28840462"
                           y3="3.5088"
                           yFract="0.78232021"
                           z3="7.76322"
                           zFract="0.35005166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80618"
                           xFract="0.78912037"
                           y3="1.26104"
                           yFract="0.28116082"
                           z3="7.76407"
                           zFract="0.35009835"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09279"
                           xFract="0.78829044"
                           y3="3.50815"
                           yFract="0.78217528"
                           z3="7.92087"
                           zFract="0.35002596"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67836"
                           xFract="0.60713383"
                           y3="2.67714"
                           yFract="0.59689373"
                           z3="9.73586"
                           zFract="0.44107123"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33306"
                           xFract="0.9487989"
                           y3="4.22191"
                           yFract="0.94131484"
                           z3="8.8599"
                           zFract="0.38952997"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.94997"
                           xFract="0.22684752"
                           y3="1.35184"
                           yFract="0.30140554"
                           z3="11.52037"
                           zFract="0.53529634"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96624"
                           xFract="0.31168258"
                           y3="0.61631"
                           yFract="0.13741215"
                           z3="11.48437"
                           zFract="0.53478043"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.152">
                  <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="1.05582"
                           xFract="0.13757887"
                           y3="0.59914"
                           yFract="0.13358394"
                           z3="5.35396"
                           zFract="0.24838981"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34836"
                           xFract="0.13697134"
                           y3="2.85457"
                           yFract="0.63645343"
                           z3="5.51421"
                           zFract="0.24844908"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65191"
                           xFract="0.63937746"
                           y3="0.60005"
                           yFract="0.13378683"
                           z3="5.51272"
                           zFract="0.24838271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93195"
                           xFract="0.63783488"
                           y3="2.84214"
                           yFract="0.63368204"
                           z3="5.71994"
                           zFract="0.25071494"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22872"
                           xFract="0.28954523"
                           y3="1.27254"
                           yFract="0.28372485"
                           z3="7.4483"
                           zFract="0.34262801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50707"
                           xFract="0.288279"
                           y3="3.5092"
                           yFract="0.78240939"
                           z3="7.76328"
                           zFract="0.35005503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80611"
                           xFract="0.78907463"
                           y3="1.26133"
                           yFract="0.28122547"
                           z3="7.76359"
                           zFract="0.35007544"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09303"
                           xFract="0.78828464"
                           y3="3.50862"
                           yFract="0.78228007"
                           z3="7.9211"
                           zFract="0.35003533"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67839"
                           xFract="0.60710631"
                           y3="2.67744"
                           yFract="0.59696062"
                           z3="9.73636"
                           zFract="0.44109422"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33301"
                           xFract="0.94879035"
                           y3="4.2219"
                           yFract="0.94131261"
                           z3="8.85985"
                           zFract="0.38952777"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.94998"
                           xFract="0.22677393"
                           y3="1.35252"
                           yFract="0.30155715"
                           z3="11.52011"
                           zFract="0.53528292"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96628"
                           xFract="0.31161701"
                           y3="0.61697"
                           yFract="0.13755931"
                           z3="11.48393"
                           zFract="0.53475846"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.153">
                  <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="1.05542"
                           xFract="0.13740825"
                           y3="0.59998"
                           yFract="0.13377123"
                           z3="5.35413"
                           zFract="0.24839758"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34878"
                           xFract="0.13698479"
                           y3="2.85518"
                           yFract="0.63658943"
                           z3="5.51256"
                           zFract="0.24836905"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65242"
                           xFract="0.63943718"
                           y3="0.6004"
                           yFract="0.13386487"
                           z3="5.51249"
                           zFract="0.24836981"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93178"
                           xFract="0.63766208"
                           y3="2.8434"
                           yFract="0.63396297"
                           z3="5.71985"
                           zFract="0.25070908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22883"
                           xFract="0.28949652"
                           y3="1.27317"
                           yFract="0.28386531"
                           z3="7.44905"
                           zFract="0.34266201"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5058"
                           xFract="0.28789908"
                           y3="3.51041"
                           yFract="0.78267917"
                           z3="7.76343"
                           zFract="0.35006374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80592"
                           xFract="0.78894128"
                           y3="1.2622"
                           yFract="0.28141945"
                           z3="7.76213"
                           zFract="0.3500057"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09373"
                           xFract="0.78826559"
                           y3="3.51001"
                           yFract="0.78258999"
                           z3="7.92177"
                           zFract="0.35006258"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67849"
                           xFract="0.60702458"
                           y3="2.67835"
                           yFract="0.59716351"
                           z3="9.73784"
                           zFract="0.44116219"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33285"
                           xFract="0.94876497"
                           y3="4.22185"
                           yFract="0.94130146"
                           z3="8.85969"
                           zFract="0.38952077"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.9500"
                           xFract="0.22655123"
                           y3="1.35456"
                           yFract="0.30201199"
                           z3="11.51935"
                           zFract="0.53524362"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96639"
                           xFract="0.31141504"
                           y3="0.61898"
                           yFract="0.13800746"
                           z3="11.4826"
                           zFract="0.53469208"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.154">
                  <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="1.05514"
                           xFract="0.1373108"
                           y3="0.60037"
                           yFract="0.13385818"
                           z3="5.35391"
                           zFract="0.24838736"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34888"
                           xFract="0.13701967"
                           y3="2.85504"
                           yFract="0.63655822"
                           z3="5.51217"
                           zFract="0.2483506"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65266"
                           xFract="0.63946026"
                           y3="0.60061"
                           yFract="0.13391169"
                           z3="5.51236"
                           zFract="0.24836264"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93174"
                           xFract="0.63763213"
                           y3="2.8436"
                           yFract="0.63400756"
                           z3="5.71981"
                           zFract="0.25070698"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22895"
                           xFract="0.28946975"
                           y3="1.27362"
                           yFract="0.28396565"
                           z3="7.44915"
                           zFract="0.34266562"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5057"
                           xFract="0.28787087"
                           y3="3.51049"
                           yFract="0.78269701"
                           z3="7.76378"
                           zFract="0.3500804"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80569"
                           xFract="0.78884461"
                           y3="1.26267"
                           yFract="0.28152424"
                           z3="7.7623"
                           zFract="0.35001359"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09364"
                           xFract="0.78822709"
                           y3="3.5102"
                           yFract="0.78263235"
                           z3="7.92218"
                           zFract="0.35008185"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67864"
                           xFract="0.60705247"
                           y3="2.67836"
                           yFract="0.59716574"
                           z3="9.73767"
                           zFract="0.44115372"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33273"
                           xFract="0.94870623"
                           y3="4.22217"
                           yFract="0.94137281"
                           z3="8.85959"
                           zFract="0.38951587"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95001"
                           xFract="0.22647542"
                           y3="1.35526"
                           yFract="0.30216806"
                           z3="11.51904"
                           zFract="0.53522781"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96643"
                           xFract="0.31131505"
                           y3="0.61995"
                           yFract="0.13822373"
                           z3="11.48206"
                           zFract="0.53466488"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.155">
                  <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="1.05457"
                           xFract="0.13711397"
                           y3="0.60115"
                           yFract="0.13403209"
                           z3="5.35347"
                           zFract="0.24836696"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34909"
                           xFract="0.13709359"
                           y3="2.85474"
                           yFract="0.63649133"
                           z3="5.51137"
                           zFract="0.24831278"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65315"
                           xFract="0.63950612"
                           y3="0.60105"
                           yFract="0.13400979"
                           z3="5.5121"
                           zFract="0.24834823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93165"
                           xFract="0.63757142"
                           y3="2.84399"
                           yFract="0.63409452"
                           z3="5.71975"
                           zFract="0.25070376"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2292"
                           xFract="0.28941701"
                           y3="1.27453"
                           yFract="0.28416854"
                           z3="7.44934"
                           zFract="0.34267234"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50548"
                           xFract="0.28781278"
                           y3="3.51063"
                           yFract="0.78272822"
                           z3="7.7645"
                           zFract="0.35011475"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80522"
                           xFract="0.78864824"
                           y3="1.26362"
                           yFract="0.28173605"
                           z3="7.76264"
                           zFract="0.35002939"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09346"
                           xFract="0.78814898"
                           y3="3.51059"
                           yFract="0.7827193"
                           z3="7.92302"
                           zFract="0.35012132"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67896"
                           xFract="0.60711211"
                           y3="2.67838"
                           yFract="0.5971702"
                           z3="9.73731"
                           zFract="0.44113579"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33249"
                           xFract="0.94858764"
                           y3="4.22282"
                           yFract="0.94151773"
                           z3="8.85938"
                           zFract="0.38950558"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95003"
                           xFract="0.22631824"
                           y3="1.35671"
                           yFract="0.30249135"
                           z3="11.5184"
                           zFract="0.53519515"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96651"
                           xFract="0.31110839"
                           y3="0.62195"
                           yFract="0.13866965"
                           z3="11.48096"
                           zFract="0.53460945"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.156">
                  <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="1.05446"
                           xFract="0.13707494"
                           y3="0.60131"
                           yFract="0.13406776"
                           z3="5.35339"
                           zFract="0.24836323"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34911"
                           xFract="0.13710412"
                           y3="2.85468"
                           yFract="0.63647795"
                           z3="5.5113"
                           zFract="0.24830952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65324"
                           xFract="0.63951353"
                           y3="0.60114"
                           yFract="0.13402986"
                           z3="5.51207"
                           zFract="0.2483464"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93163"
                           xFract="0.63755534"
                           y3="2.8441"
                           yFract="0.63411904"
                           z3="5.71976"
                           zFract="0.2507041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22922"
                           xFract="0.28939755"
                           y3="1.27474"
                           yFract="0.28421536"
                           z3="7.44931"
                           zFract="0.34267052"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50547"
                           xFract="0.28780419"
                           y3="3.51069"
                           yFract="0.7827416"
                           z3="7.76464"
                           zFract="0.35012128"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80512"
                           xFract="0.78860558"
                           y3="1.26383"
                           yFract="0.28178287"
                           z3="7.76276"
                           zFract="0.35003499"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09338"
                           xFract="0.78812352"
                           y3="3.51068"
                           yFract="0.78273937"
                           z3="7.92316"
                           zFract="0.350128"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67905"
                           xFract="0.60713173"
                           y3="2.67836"
                           yFract="0.59716574"
                           z3="9.73722"
                           zFract="0.44113132"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33243"
                           xFract="0.94855161"
                           y3="4.22304"
                           yFract="0.94156678"
                           z3="8.85935"
                           zFract="0.38950397"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95003"
                           xFract="0.22624827"
                           y3="1.35734"
                           yFract="0.30263181"
                           z3="11.51824"
                           zFract="0.53518656"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96654"
                           xFract="0.31108309"
                           y3="0.62223"
                           yFract="0.13873207"
                           z3="11.48066"
                           zFract="0.53459475"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.157">
                  <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="1.05428"
                           xFract="0.13700682"
                           y3="0.60161"
                           yFract="0.13413465"
                           z3="5.35325"
                           zFract="0.24835665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34915"
                           xFract="0.13712518"
                           y3="2.85456"
                           yFract="0.6364512"
                           z3="5.51115"
                           zFract="0.24830253"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65339"
                           xFract="0.63952475"
                           y3="0.6013"
                           yFract="0.13406553"
                           z3="5.51202"
                           zFract="0.24834335"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9316"
                           xFract="0.63752732"
                           y3="2.8443"
                           yFract="0.63416363"
                           z3="5.71979"
                           zFract="0.25070527"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22928"
                           xFract="0.28936695"
                           y3="1.27512"
                           yFract="0.28430009"
                           z3="7.44925"
                           zFract="0.34266688"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50544"
                           xFract="0.28778617"
                           y3="3.5108"
                           yFract="0.78276612"
                           z3="7.76488"
                           zFract="0.3501325"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80494"
                           xFract="0.78852858"
                           y3="1.26421"
                           yFract="0.2818676"
                           z3="7.76297"
                           zFract="0.35004477"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09324"
                           xFract="0.78807979"
                           y3="3.51083"
                           yFract="0.78277281"
                           z3="7.92341"
                           zFract="0.35013995"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67922"
                           xFract="0.60716793"
                           y3="2.67833"
                           yFract="0.59715905"
                           z3="9.73706"
                           zFract="0.44112334"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33233"
                           xFract="0.94849007"
                           y3="4.22342"
                           yFract="0.94165151"
                           z3="8.85929"
                           zFract="0.38950079"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95004"
                           xFract="0.2261236"
                           y3="1.35848"
                           yFract="0.30288599"
                           z3="11.51796"
                           zFract="0.53517142"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96659"
                           xFract="0.31103722"
                           y3="0.62273"
                           yFract="0.13884355"
                           z3="11.48011"
                           zFract="0.53456784"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.158">
                  <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="1.05426"
                           xFract="0.13699518"
                           y3="0.60168"
                           yFract="0.13415026"
                           z3="5.35327"
                           zFract="0.24835754"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34912"
                           xFract="0.1371216"
                           y3="2.85454"
                           yFract="0.63644674"
                           z3="5.51126"
                           zFract="0.24830784"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65339"
                           xFract="0.63952142"
                           y3="0.60133"
                           yFract="0.13407222"
                           z3="5.51206"
                           zFract="0.24834518"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93159"
                           xFract="0.63751206"
                           y3="2.84442"
                           yFract="0.63419039"
                           z3="5.71985"
                           zFract="0.25070793"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22923"
                           xFract="0.28934174"
                           y3="1.27526"
                           yFract="0.2843313"
                           z3="7.44911"
                           zFract="0.34266019"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50545"
                           xFract="0.28777367"
                           y3="3.51093"
                           yFract="0.78279511"
                           z3="7.76491"
                           zFract="0.35013367"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80489"
                           xFract="0.78850669"
                           y3="1.26432"
                           yFract="0.28189212"
                           z3="7.76309"
                           zFract="0.35005039"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09315"
                           xFract="0.78805573"
                           y3="3.51089"
                           yFract="0.78278619"
                           z3="7.92339"
                           zFract="0.35013916"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6793"
                           xFract="0.60718673"
                           y3="2.6783"
                           yFract="0.59715236"
                           z3="9.73703"
                           zFract="0.44112174"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33229"
                           xFract="0.94845679"
                           y3="4.22365"
                           yFract="0.94170279"
                           z3="8.85929"
                           zFract="0.38950052"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95005"
                           xFract="0.22607999"
                           y3="1.35889"
                           yFract="0.3029774"
                           z3="11.5178"
                           zFract="0.53516316"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96661"
                           xFract="0.31099333"
                           y3="0.62316"
                           yFract="0.13893943"
                           z3="11.47984"
                           zFract="0.53455433"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.159">
                  <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="1.0542"
                           xFract="0.13696248"
                           y3="0.60187"
                           yFract="0.13419262"
                           z3="5.35332"
                           zFract="0.24835975"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34904"
                           xFract="0.13711058"
                           y3="2.8545"
                           yFract="0.63643782"
                           z3="5.51158"
                           zFract="0.24832323"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65339"
                           xFract="0.63951365"
                           y3="0.6014"
                           yFract="0.13408783"
                           z3="5.51218"
                           zFract="0.24835072"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93157"
                           xFract="0.63746821"
                           y3="2.84478"
                           yFract="0.63427065"
                           z3="5.72003"
                           zFract="0.25071587"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22909"
                           xFract="0.28927136"
                           y3="1.27565"
                           yFract="0.28441825"
                           z3="7.4487"
                           zFract="0.34264061"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50548"
                           xFract="0.28773726"
                           y3="3.51131"
                           yFract="0.78287983"
                           z3="7.7650"
                           zFract="0.35013719"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80474"
                           xFract="0.78844216"
                           y3="1.26464"
                           yFract="0.28196347"
                           z3="7.76343"
                           zFract="0.35006632"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09288"
                           xFract="0.78798132"
                           y3="3.51109"
                           yFract="0.78283078"
                           z3="7.92334"
                           zFract="0.35013725"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67954"
                           xFract="0.60724535"
                           y3="2.67819"
                           yFract="0.59712784"
                           z3="9.73697"
                           zFract="0.44111841"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33218"
                           xFract="0.94835889"
                           y3="4.22434"
                           yFract="0.94185663"
                           z3="8.8593"
                           zFract="0.38950016"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95007"
                           xFract="0.22594836"
                           y3="1.36011"
                           yFract="0.30324941"
                           z3="11.51734"
                           zFract="0.53513938"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96669"
                           xFract="0.31086664"
                           y3="0.62444"
                           yFract="0.13922481"
                           z3="11.47904"
                           zFract="0.53451424"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.160">
                  <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="1.05409"
                           xFract="0.13689679"
                           y3="0.60227"
                           yFract="0.1342818"
                           z3="5.35341"
                           zFract="0.24836364"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34887"
                           xFract="0.13708549"
                           y3="2.85443"
                           yFract="0.63642221"
                           z3="5.51223"
                           zFract="0.24835448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65339"
                           xFract="0.6394981"
                           y3="0.60154"
                           yFract="0.13411904"
                           z3="5.51243"
                           zFract="0.24836228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93153"
                           xFract="0.63737941"
                           y3="2.84551"
                           yFract="0.63443342"
                           z3="5.72039"
                           zFract="0.25073174"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22882"
                           xFract="0.28913031"
                           y3="1.27645"
                           yFract="0.28459662"
                           z3="7.44789"
                           zFract="0.34260186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50555"
                           xFract="0.28766639"
                           y3="3.51207"
                           yFract="0.78304928"
                           z3="7.76517"
                           zFract="0.35014373"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80443"
                           xFract="0.78831114"
                           y3="1.26528"
                           yFract="0.28210616"
                           z3="7.76411"
                           zFract="0.35009821"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09235"
                           xFract="0.78783332"
                           y3="3.5115"
                           yFract="0.7829222"
                           z3="7.92325"
                           zFract="0.35013385"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68001"
                           xFract="0.60735953"
                           y3="2.67798"
                           yFract="0.59708101"
                           z3="9.73685"
                           zFract="0.44111174"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33195"
                           xFract="0.94816116"
                           y3="4.22572"
                           yFract="0.94216431"
                           z3="8.85933"
                           zFract="0.38949993"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95012"
                           xFract="0.22568704"
                           y3="1.36255"
                           yFract="0.30379343"
                           z3="11.51642"
                           zFract="0.53509178"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96684"
                           xFract="0.3106091"
                           y3="0.62702"
                           yFract="0.13980005"
                           z3="11.47742"
                           zFract="0.53443312"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.161">
                  <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="1.05386"
                           xFract="0.13676458"
                           y3="0.60306"
                           yFract="0.13445794"
                           z3="5.35361"
                           zFract="0.24837242"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34853"
                           xFract="0.13703753"
                           y3="2.85427"
                           yFract="0.63638654"
                           z3="5.51351"
                           zFract="0.24841608"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6534"
                           xFract="0.63946782"
                           y3="0.60183"
                           yFract="0.1341837"
                           z3="5.51292"
                           zFract="0.24838487"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93145"
                           xFract="0.63720179"
                           y3="2.84697"
                           yFract="0.63475894"
                           z3="5.72111"
                           zFract="0.25076348"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22827"
                           xFract="0.28884739"
                           y3="1.27804"
                           yFract="0.28495113"
                           z3="7.44625"
                           zFract="0.34252347"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50569"
                           xFract="0.28752464"
                           y3="3.51359"
                           yFract="0.78338818"
                           z3="7.76552"
                           zFract="0.35015729"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80382"
                           xFract="0.78805105"
                           y3="1.26656"
                           yFract="0.28239155"
                           z3="7.76547"
                           zFract="0.35016195"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09129"
                           xFract="0.78753954"
                           y3="3.5123"
                           yFract="0.78310056"
                           z3="7.92307"
                           zFract="0.35012709"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68097"
                           xFract="0.60759178"
                           y3="2.67756"
                           yFract="0.59698737"
                           z3="9.73661"
                           zFract="0.44109836"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3315"
                           xFract="0.94776874"
                           y3="4.22847"
                           yFract="0.94277745"
                           z3="8.85937"
                           zFract="0.38949852"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95021"
                           xFract="0.22516134"
                           y3="1.36744"
                           yFract="0.3048837"
                           z3="11.51457"
                           zFract="0.53499613"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96714"
                           xFract="0.31009624"
                           y3="0.63216"
                           yFract="0.14094606"
                           z3="11.47418"
                           zFract="0.5342709"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.162">
                  <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="1.05398"
                           xFract="0.13683221"
                           y3="0.60266"
                           yFract="0.13436876"
                           z3="5.35351"
                           zFract="0.24836802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3487"
                           xFract="0.13706151"
                           y3="2.85435"
                           yFract="0.63640438"
                           z3="5.51286"
                           zFract="0.24838481"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65339"
                           xFract="0.63948255"
                           y3="0.60168"
                           yFract="0.13415026"
                           z3="5.51267"
                           zFract="0.24837336"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93149"
                           xFract="0.63729171"
                           y3="2.84623"
                           yFract="0.63459395"
                           z3="5.72075"
                           zFract="0.25074763"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22855"
                           xFract="0.28899037"
                           y3="1.27724"
                           yFract="0.28477276"
                           z3="7.44707"
                           zFract="0.34256266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50562"
                           xFract="0.28759551"
                           y3="3.51283"
                           yFract="0.78321873"
                           z3="7.76534"
                           zFract="0.35015028"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80413"
                           xFract="0.78818207"
                           y3="1.26592"
                           yFract="0.28224886"
                           z3="7.76479"
                           zFract="0.35013007"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09182"
                           xFract="0.78768754"
                           y3="3.51189"
                           yFract="0.78300915"
                           z3="7.92316"
                           zFract="0.35013049"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68049"
                           xFract="0.60747565"
                           y3="2.67777"
                           yFract="0.59703419"
                           z3="9.73673"
                           zFract="0.44110505"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33172"
                           xFract="0.94796565"
                           y3="4.22708"
                           yFract="0.94246754"
                           z3="8.85935"
                           zFract="0.38949927"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95016"
                           xFract="0.225426"
                           y3="1.36497"
                           yFract="0.30433299"
                           z3="11.5155"
                           zFract="0.53504425"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96699"
                           xFract="0.31035489"
                           y3="0.62957"
                           yFract="0.1403686"
                           z3="11.47581"
                           zFract="0.53435252"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.163">
                  <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="1.05386"
                           xFract="0.13682011"
                           y3="0.60256"
                           yFract="0.13434646"
                           z3="5.35363"
                           zFract="0.24837419"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34864"
                           xFract="0.1369866"
                           y3="2.85492"
                           yFract="0.63653146"
                           z3="5.51299"
                           zFract="0.24839016"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65339"
                           xFract="0.63947589"
                           y3="0.60174"
                           yFract="0.13416363"
                           z3="5.51282"
                           zFract="0.24838033"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93135"
                           xFract="0.63724798"
                           y3="2.84638"
                           yFract="0.63462739"
                           z3="5.72081"
                           zFract="0.25075061"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22832"
                           xFract="0.28892702"
                           y3="1.27741"
                           yFract="0.28481066"
                           z3="7.44699"
                           zFract="0.34255927"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50527"
                           xFract="0.28744455"
                           y3="3.51358"
                           yFract="0.78338595"
                           z3="7.76516"
                           zFract="0.35014155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80408"
                           xFract="0.78815796"
                           y3="1.26605"
                           yFract="0.28227784"
                           z3="7.76467"
                           zFract="0.35012434"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09201"
                           xFract="0.78765319"
                           y3="3.51253"
                           yFract="0.78315184"
                           z3="7.92301"
                           zFract="0.3501218"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68065"
                           xFract="0.60750103"
                           y3="2.67782"
                           yFract="0.59704534"
                           z3="9.73722"
                           zFract="0.44112761"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3316"
                           xFract="0.9478947"
                           y3="4.22751"
                           yFract="0.94256341"
                           z3="8.85943"
                           zFract="0.38950267"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95019"
                           xFract="0.22526521"
                           y3="1.36647"
                           yFract="0.30466743"
                           z3="11.51488"
                           zFract="0.53501242"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96709"
                           xFract="0.31017209"
                           y3="0.63139"
                           yFract="0.14077438"
                           z3="11.47476"
                           zFract="0.53429968"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.164">
                  <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="1.05367"
                           xFract="0.13680448"
                           y3="0.60237"
                           yFract="0.1343041"
                           z3="5.35384"
                           zFract="0.24838496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34855"
                           xFract="0.13685925"
                           y3="2.85591"
                           yFract="0.63675219"
                           z3="5.51322"
                           zFract="0.24839961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65339"
                           xFract="0.63946589"
                           y3="0.60183"
                           yFract="0.1341837"
                           z3="5.51307"
                           zFract="0.24839197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93112"
                           xFract="0.63717686"
                           y3="2.84662"
                           yFract="0.6346809"
                           z3="5.72092"
                           zFract="0.25075606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22793"
                           xFract="0.28881719"
                           y3="1.27772"
                           yFract="0.28487978"
                           z3="7.44685"
                           zFract="0.34255328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50466"
                           xFract="0.28718002"
                           y3="3.5149"
                           yFract="0.78368026"
                           z3="7.76485"
                           zFract="0.35012649"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80399"
                           xFract="0.78811502"
                           y3="1.26628"
                           yFract="0.28232912"
                           z3="7.76447"
                           zFract="0.35011478"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09233"
                           xFract="0.78759067"
                           y3="3.51365"
                           yFract="0.78340156"
                           z3="7.92275"
                           zFract="0.35010674"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68092"
                           xFract="0.60754546"
                           y3="2.67789"
                           yFract="0.59706095"
                           z3="9.73806"
                           zFract="0.44116632"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33138"
                           xFract="0.94776776"
                           y3="4.22827"
                           yFract="0.94273286"
                           z3="8.85957"
                           zFract="0.38950863"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95024"
                           xFract="0.224985"
                           y3="1.36908"
                           yFract="0.30524936"
                           z3="11.51381"
                           zFract="0.53495747"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96725"
                           xFract="0.30985096"
                           y3="0.63456"
                           yFract="0.14148116"
                           z3="11.47293"
                           zFract="0.53420764"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.165">
                  <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="1.05363"
                           xFract="0.1368023"
                           y3="0.60232"
                           yFract="0.13429295"
                           z3="5.35388"
                           zFract="0.24838705"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34852"
                           xFract="0.13681347"
                           y3="2.85627"
                           yFract="0.63683246"
                           z3="5.51319"
                           zFract="0.24839768"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65334"
                           xFract="0.63944512"
                           y3="0.60193"
                           yFract="0.134206"
                           z3="5.51311"
                           zFract="0.24839383"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93103"
                           xFract="0.63715835"
                           y3="2.84663"
                           yFract="0.63468313"
                           z3="5.72091"
                           zFract="0.25075583"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22781"
                           xFract="0.28878289"
                           y3="1.27782"
                           yFract="0.28490208"
                           z3="7.44693"
                           zFract="0.34255723"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50454"
                           xFract="0.28711795"
                           y3="3.51525"
                           yFract="0.78375829"
                           z3="7.76476"
                           zFract="0.35012201"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80396"
                           xFract="0.78808589"
                           y3="1.26649"
                           yFract="0.28237595"
                           z3="7.76435"
                           zFract="0.35010886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09241"
                           xFract="0.78756948"
                           y3="3.51398"
                           yFract="0.78347514"
                           z3="7.92269"
                           zFract="0.35010313"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68097"
                           xFract="0.60754402"
                           y3="2.67799"
                           yFract="0.59708324"
                           z3="9.73827"
                           zFract="0.44117591"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33131"
                           xFract="0.94773756"
                           y3="4.22842"
                           yFract="0.9427663"
                           z3="8.85968"
                           zFract="0.38951377"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95024"
                           xFract="0.22483951"
                           y3="1.37039"
                           yFract="0.30554143"
                           z3="11.51344"
                           zFract="0.53493784"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96732"
                           xFract="0.3097823"
                           y3="0.6353"
                           yFract="0.14164615"
                           z3="11.47226"
                           zFract="0.53417461"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.166">
                  <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="1.05359"
                           xFract="0.13679901"
                           y3="0.60228"
                           yFract="0.13428403"
                           z3="5.35391"
                           zFract="0.24838864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34849"
                           xFract="0.13676658"
                           y3="2.85664"
                           yFract="0.63691495"
                           z3="5.51316"
                           zFract="0.24839574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65329"
                           xFract="0.63942546"
                           y3="0.60202"
                           yFract="0.13422606"
                           z3="5.51316"
                           zFract="0.24839618"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93093"
                           xFract="0.63713902"
                           y3="2.84663"
                           yFract="0.63468313"
                           z3="5.72091"
                           zFract="0.25075612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22769"
                           xFract="0.28874747"
                           y3="1.27793"
                           yFract="0.2849266"
                           z3="7.44701"
                           zFract="0.34256116"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50442"
                           xFract="0.28705588"
                           y3="3.5156"
                           yFract="0.78383633"
                           z3="7.76467"
                           zFract="0.35011752"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80393"
                           xFract="0.78805677"
                           y3="1.2667"
                           yFract="0.28242277"
                           z3="7.76423"
                           zFract="0.35010294"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09249"
                           xFract="0.78754719"
                           y3="3.51432"
                           yFract="0.78355094"
                           z3="7.92263"
                           zFract="0.3500995"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68101"
                           xFract="0.60754065"
                           y3="2.67809"
                           yFract="0.59710554"
                           z3="9.73848"
                           zFract="0.44118553"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33123"
                           xFract="0.94770433"
                           y3="4.22858"
                           yFract="0.94280198"
                           z3="8.8598"
                           zFract="0.38951939"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95025"
                           xFract="0.22469373"
                           y3="1.37172"
                           yFract="0.30583797"
                           z3="11.51307"
                           zFract="0.53491814"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96739"
                           xFract="0.30971143"
                           y3="0.63606"
                           yFract="0.1418156"
                           z3="11.47159"
                           zFract="0.53414155"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.167">
                  <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="1.0536"
                           xFract="0.13679872"
                           y3="0.6023"
                           yFract="0.13428849"
                           z3="5.35389"
                           zFract="0.24838764"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34845"
                           xFract="0.13672774"
                           y3="2.85692"
                           yFract="0.63697738"
                           z3="5.51302"
                           zFract="0.24838878"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65318"
                           xFract="0.63938642"
                           y3="0.60218"
                           yFract="0.13426174"
                           z3="5.51312"
                           zFract="0.24839435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93086"
                           xFract="0.63713548"
                           y3="2.84654"
                           yFract="0.63466306"
                           z3="5.72086"
                           zFract="0.25075411"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22763"
                           xFract="0.28872143"
                           y3="1.27806"
                           yFract="0.28495559"
                           z3="7.44721"
                           zFract="0.34257055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50445"
                           xFract="0.28704502"
                           y3="3.51575"
                           yFract="0.78386977"
                           z3="7.76464"
                           zFract="0.35011577"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80387"
                           xFract="0.7880063"
                           y3="1.26705"
                           yFract="0.2825008"
                           z3="7.76411"
                           zFract="0.35009687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09248"
                           xFract="0.78752082"
                           y3="3.51454"
                           yFract="0.78359999"
                           z3="7.92264"
                           zFract="0.35009964"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68101"
                           xFract="0.60752065"
                           y3="2.67827"
                           yFract="0.59714567"
                           z3="9.73852"
                           zFract="0.44118711"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33118"
                           xFract="0.94768911"
                           y3="4.22863"
                           yFract="0.94281312"
                           z3="8.85997"
                           zFract="0.38952747"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95026"
                           xFract="0.22459127"
                           y3="1.37266"
                           yFract="0.30604755"
                           z3="11.51271"
                           zFract="0.53489957"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96744"
                           xFract="0.30961114"
                           y3="0.63705"
                           yFract="0.14203633"
                           z3="11.47098"
                           zFract="0.53411099"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.168">
                  <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="1.05364"
                           xFract="0.13679757"
                           y3="0.60238"
                           yFract="0.13430633"
                           z3="5.35382"
                           zFract="0.24838409"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34836"
                           xFract="0.13661816"
                           y3="2.85775"
                           yFract="0.63716244"
                           z3="5.51259"
                           zFract="0.24836738"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65284"
                           xFract="0.63926627"
                           y3="0.60267"
                           yFract="0.13437099"
                           z3="5.51302"
                           zFract="0.2483898"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93062"
                           xFract="0.63711685"
                           y3="2.84629"
                           yFract="0.63460732"
                           z3="5.72072"
                           zFract="0.25074862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22745"
                           xFract="0.2886411"
                           y3="1.27847"
                           yFract="0.285047"
                           z3="7.44779"
                           zFract="0.34259773"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50454"
                           xFract="0.28701133"
                           y3="3.51621"
                           yFract="0.78397234"
                           z3="7.76455"
                           zFract="0.3501105"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80371"
                           xFract="0.78785542"
                           y3="1.26813"
                           yFract="0.2827416"
                           z3="7.76375"
                           zFract="0.35007855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09244"
                           xFract="0.78744312"
                           y3="3.51517"
                           yFract="0.78374046"
                           z3="7.92265"
                           zFract="0.35009917"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68103"
                           xFract="0.60746677"
                           y3="2.67879"
                           yFract="0.59726161"
                           z3="9.73864"
                           zFract="0.44119184"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33101"
                           xFract="0.9476418"
                           y3="4.22876"
                           yFract="0.94284211"
                           z3="8.86049"
                           zFract="0.38955226"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95029"
                           xFract="0.22428165"
                           y3="1.3755"
                           yFract="0.30668076"
                           z3="11.51163"
                           zFract="0.53484382"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.9676"
                           xFract="0.30931"
                           y3="0.64004"
                           yFract="0.14270298"
                           z3="11.46914"
                           zFract="0.53401878"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.169">
                  <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="1.05371"
                           xFract="0.13679333"
                           y3="0.60254"
                           yFract="0.134342"
                           z3="5.35367"
                           zFract="0.24837655"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34816"
                           xFract="0.13639513"
                           y3="2.85941"
                           yFract="0.63753255"
                           z3="5.51173"
                           zFract="0.24832464"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65215"
                           xFract="0.63902403"
                           y3="0.60365"
                           yFract="0.13458949"
                           z3="5.51282"
                           zFract="0.24838072"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93015"
                           xFract="0.63708151"
                           y3="2.84579"
                           yFract="0.63449584"
                           z3="5.72044"
                           zFract="0.25073761"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22707"
                           xFract="0.28847767"
                           y3="1.27928"
                           yFract="0.2852276"
                           z3="7.44895"
                           zFract="0.34265217"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50472"
                           xFract="0.28694395"
                           y3="3.51713"
                           yFract="0.78417746"
                           z3="7.76438"
                           zFract="0.35010043"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8034"
                           xFract="0.7875567"
                           y3="1.27028"
                           yFract="0.28322096"
                           z3="7.76303"
                           zFract="0.35004191"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09237"
                           xFract="0.78728854"
                           y3="3.51644"
                           yFract="0.78402362"
                           z3="7.92269"
                           zFract="0.35009914"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68106"
                           xFract="0.60735706"
                           y3="2.67983"
                           yFract="0.59749349"
                           z3="9.73888"
                           zFract="0.44120134"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33068"
                           xFract="0.94754913"
                           y3="4.22902"
                           yFract="0.94290008"
                           z3="8.86152"
                           zFract="0.38960134"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95034"
                           xFract="0.22366048"
                           y3="1.38118"
                           yFract="0.30794717"
                           z3="11.50945"
                           zFract="0.5347314"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96793"
                           xFract="0.30871076"
                           y3="0.64601"
                           yFract="0.14403405"
                           z3="11.46547"
                           zFract="0.53383482"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.170">
                  <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="1.05393"
                           xFract="0.13678145"
                           y3="0.60303"
                           yFract="0.13445125"
                           z3="5.35367"
                           zFract="0.24837509"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34791"
                           xFract="0.13634014"
                           y3="2.85947"
                           yFract="0.63754593"
                           z3="5.51175"
                           zFract="0.2483262"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65161"
                           xFract="0.63886854"
                           y3="0.60411"
                           yFract="0.13469205"
                           z3="5.51273"
                           zFract="0.24837727"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93019"
                           xFract="0.63708369"
                           y3="2.84584"
                           yFract="0.63450699"
                           z3="5.72024"
                           zFract="0.25072798"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22704"
                           xFract="0.28839191"
                           y3="1.2800"
                           yFract="0.28538813"
                           z3="7.44918"
                           zFract="0.34266189"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50465"
                           xFract="0.28689932"
                           y3="3.51741"
                           yFract="0.78423989"
                           z3="7.76459"
                           zFract="0.35011007"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8033"
                           xFract="0.78750738"
                           y3="1.27055"
                           yFract="0.28328116"
                           z3="7.76314"
                           zFract="0.35004693"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.78722667"
                           y3="3.51691"
                           yFract="0.78412841"
                           z3="7.92285"
                           zFract="0.35010604"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68093"
                           xFract="0.60725419"
                           y3="2.68053"
                           yFract="0.59764956"
                           z3="9.73853"
                           zFract="0.44118404"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33071"
                           xFract="0.94752383"
                           y3="4.2293"
                           yFract="0.94296251"
                           z3="8.86157"
                           zFract="0.38960315"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95037"
                           xFract="0.22339307"
                           y3="1.38364"
                           yFract="0.30849565"
                           z3="11.50841"
                           zFract="0.53467817"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96807"
                           xFract="0.30841352"
                           y3="0.64893"
                           yFract="0.14468509"
                           z3="11.46378"
                           zFract="0.53374986"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.171">
                  <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="1.05461"
                           xFract="0.13675187"
                           y3="0.60448"
                           yFract="0.13477454"
                           z3="5.35367"
                           zFract="0.24837071"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34716"
                           xFract="0.13617848"
                           y3="2.85962"
                           yFract="0.63757937"
                           z3="5.5118"
                           zFract="0.24833047"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6500"
                           xFract="0.63840846"
                           y3="0.60545"
                           yFract="0.13499081"
                           z3="5.51246"
                           zFract="0.24836694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9303"
                           xFract="0.6370883"
                           y3="2.84599"
                           yFract="0.63454044"
                           z3="5.71966"
                           zFract="0.25070007"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22695"
                           xFract="0.28813906"
                           y3="1.28212"
                           yFract="0.2858608"
                           z3="7.44985"
                           zFract="0.3426902"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50445"
                           xFract="0.28676847"
                           y3="3.51824"
                           yFract="0.78442494"
                           z3="7.76521"
                           zFract="0.35013849"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80301"
                           xFract="0.78736358"
                           y3="1.27134"
                           yFract="0.2834573"
                           z3="7.76345"
                           zFract="0.35006107"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09217"
                           xFract="0.7870433"
                           y3="3.5183"
                           yFract="0.78443832"
                           z3="7.92333"
                           zFract="0.35012679"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68052"
                           xFract="0.60694391"
                           y3="2.68261"
                           yFract="0.59811332"
                           z3="9.73749"
                           zFract="0.44113271"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33081"
                           xFract="0.94744987"
                           y3="4.23014"
                           yFract="0.94314979"
                           z3="8.86173"
                           zFract="0.389609"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95045"
                           xFract="0.22260222"
                           y3="1.3909"
                           yFract="0.31011433"
                           z3="11.50534"
                           zFract="0.53452106"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96849"
                           xFract="0.30753514"
                           y3="0.65757"
                           yFract="0.14661146"
                           z3="11.45878"
                           zFract="0.53349847"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.172">
                  <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="1.05466"
                           xFract="0.13674599"
                           y3="0.60462"
                           yFract="0.13480576"
                           z3="5.35368"
                           zFract="0.2483708"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34709"
                           xFract="0.13616273"
                           y3="2.85964"
                           yFract="0.63758383"
                           z3="5.51182"
                           zFract="0.24833158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64986"
                           xFract="0.63836807"
                           y3="0.60557"
                           yFract="0.13501757"
                           z3="5.51244"
                           zFract="0.2483662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93031"
                           xFract="0.63708579"
                           y3="2.84603"
                           yFract="0.63454935"
                           z3="5.71962"
                           zFract="0.25069809"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22694"
                           xFract="0.2881138"
                           y3="1.28233"
                           yFract="0.28590762"
                           z3="7.4499"
                           zFract="0.34269224"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50443"
                           xFract="0.28675461"
                           y3="3.51833"
                           yFract="0.78444501"
                           z3="7.76526"
                           zFract="0.35014075"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80299"
                           xFract="0.78735527"
                           y3="1.27138"
                           yFract="0.28346622"
                           z3="7.76349"
                           zFract="0.35006294"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09215"
                           xFract="0.78702388"
                           y3="3.51844"
                           yFract="0.78446953"
                           z3="7.92337"
                           zFract="0.3501285"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68047"
                           xFract="0.60691092"
                           y3="2.68282"
                           yFract="0.59816014"
                           z3="9.73739"
                           zFract="0.44112779"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33082"
                           xFract="0.9474407"
                           y3="4.23024"
                           yFract="0.94317209"
                           z3="8.86172"
                           zFract="0.38960833"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95045"
                           xFract="0.22250671"
                           y3="1.39176"
                           yFract="0.31030608"
                           z3="11.50504"
                           zFract="0.53450548"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96853"
                           xFract="0.30746291"
                           y3="0.65829"
                           yFract="0.14677199"
                           z3="11.45827"
                           zFract="0.5334731"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.173">
                  <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="1.05481"
                           xFract="0.13672834"
                           y3="0.60504"
                           yFract="0.1348994"
                           z3="5.35371"
                           zFract="0.24837108"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34688"
                           xFract="0.13611769"
                           y3="2.85968"
                           yFract="0.63759275"
                           z3="5.5119"
                           zFract="0.2483359"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64945"
                           xFract="0.63824882"
                           y3="0.60593"
                           yFract="0.13509783"
                           z3="5.5124"
                           zFract="0.2483649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93035"
                           xFract="0.6370802"
                           y3="2.84615"
                           yFract="0.63457611"
                           z3="5.71948"
                           zFract="0.25069117"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22691"
                           xFract="0.28803914"
                           y3="1.28295"
                           yFract="0.28604586"
                           z3="7.45005"
                           zFract="0.34269836"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50437"
                           xFract="0.28671413"
                           y3="3.51859"
                           yFract="0.78450298"
                           z3="7.76542"
                           zFract="0.35014804"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80293"
                           xFract="0.78732923"
                           y3="1.27151"
                           yFract="0.2834952"
                           z3="7.76359"
                           zFract="0.35006761"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09209"
                           xFract="0.78696674"
                           y3="3.51885"
                           yFract="0.78456095"
                           z3="7.92348"
                           zFract="0.35013317"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68032"
                           xFract="0.60680973"
                           y3="2.68347"
                           yFract="0.59830506"
                           z3="9.73709"
                           zFract="0.44111299"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33087"
                           xFract="0.94741816"
                           y3="4.23053"
                           yFract="0.94323675"
                           z3="8.86172"
                           zFract="0.3896077"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95047"
                           xFract="0.22222292"
                           y3="1.39435"
                           yFract="0.31088354"
                           z3="11.50414"
                           zFract="0.53445867"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96867"
                           xFract="0.30724675"
                           y3="0.66048"
                           yFract="0.14726027"
                           z3="11.45674"
                           zFract="0.5333969"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.174">
                  <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="1.0551"
                           xFract="0.13669222"
                           y3="0.60587"
                           yFract="0.13508446"
                           z3="5.35377"
                           zFract="0.24837169"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34645"
                           xFract="0.13602678"
                           y3="2.85975"
                           yFract="0.63760836"
                           z3="5.51206"
                           zFract="0.24834456"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64863"
                           xFract="0.63801033"
                           y3="0.60665"
                           yFract="0.13525837"
                           z3="5.5123"
                           zFract="0.24836135"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93042"
                           xFract="0.63706708"
                           y3="2.84639"
                           yFract="0.63462962"
                           z3="5.7192"
                           zFract="0.25067737"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22685"
                           xFract="0.28788872"
                           y3="1.2842"
                           yFract="0.28632456"
                           z3="7.45034"
                           zFract="0.34271012"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50424"
                           xFract="0.28663014"
                           y3="3.51912"
                           yFract="0.78462115"
                           z3="7.76573"
                           zFract="0.35016214"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80281"
                           xFract="0.78727716"
                           y3="1.27177"
                           yFract="0.28355317"
                           z3="7.76381"
                           zFract="0.3500779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09197"
                           xFract="0.78685358"
                           y3="3.51966"
                           yFract="0.78474155"
                           z3="7.9237"
                           zFract="0.35014254"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68003"
                           xFract="0.6066104"
                           y3="2.68476"
                           yFract="0.59859268"
                           z3="9.73649"
                           zFract="0.44108339"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33096"
                           xFract="0.94737114"
                           y3="4.23111"
                           yFract="0.94336606"
                           z3="8.86172"
                           zFract="0.38960648"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95049"
                           xFract="0.22165149"
                           y3="1.39953"
                           yFract="0.31203847"
                           z3="11.50234"
                           zFract="0.53436509"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96894"
                           xFract="0.30681361"
                           y3="0.66485"
                           yFract="0.14823461"
                           z3="11.45368"
                           zFract="0.53324455"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.175">
                  <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="1.05501"
                           xFract="0.13667927"
                           y3="0.60583"
                           yFract="0.13507554"
                           z3="5.3538"
                           zFract="0.24837343"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34647"
                           xFract="0.13602398"
                           y3="2.85981"
                           yFract="0.63762174"
                           z3="5.51211"
                           zFract="0.24834676"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64872"
                           xFract="0.63803217"
                           y3="0.60661"
                           yFract="0.13524945"
                           z3="5.51234"
                           zFract="0.24836304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9304"
                           xFract="0.63705321"
                           y3="2.84648"
                           yFract="0.63464969"
                           z3="5.71926"
                           zFract="0.2506801"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22683"
                           xFract="0.28788485"
                           y3="1.2842"
                           yFract="0.28632456"
                           z3="7.45031"
                           zFract="0.34270876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50426"
                           xFract="0.28662956"
                           y3="3.51916"
                           yFract="0.78463007"
                           z3="7.76567"
                           zFract="0.35015919"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80283"
                           xFract="0.78728658"
                           y3="1.27172"
                           yFract="0.28354202"
                           z3="7.7638"
                           zFract="0.35007745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09194"
                           xFract="0.78684445"
                           y3="3.51969"
                           yFract="0.78474823"
                           z3="7.92364"
                           zFract="0.35013974"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6800"
                           xFract="0.60659905"
                           y3="2.68481"
                           yFract="0.59860383"
                           z3="9.73653"
                           zFract="0.44108528"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33098"
                           xFract="0.94736834"
                           y3="4.23117"
                           yFract="0.94337944"
                           z3="8.8617"
                           zFract="0.38960537"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95049"
                           xFract="0.22162817"
                           y3="1.39974"
                           yFract="0.3120853"
                           z3="11.50227"
                           zFract="0.53436144"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96895"
                           xFract="0.30679888"
                           y3="0.6650"
                           yFract="0.14826805"
                           z3="11.45356"
                           zFract="0.53323861"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.176">
                  <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="1.05473"
                           xFract="0.13663846"
                           y3="0.60571"
                           yFract="0.13504878"
                           z3="5.35389"
                           zFract="0.24837868"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34652"
                           xFract="0.13601477"
                           y3="2.85998"
                           yFract="0.63765964"
                           z3="5.51227"
                           zFract="0.24835388"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.6380988"
                           y3="0.60648"
                           yFract="0.13522046"
                           z3="5.51244"
                           zFract="0.2483672"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93034"
                           xFract="0.63701163"
                           y3="2.84675"
                           yFract="0.63470989"
                           z3="5.71942"
                           zFract="0.25068737"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22677"
                           xFract="0.28787103"
                           y3="1.28422"
                           yFract="0.28632902"
                           z3="7.4502"
                           zFract="0.34270372"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50431"
                           xFract="0.28662257"
                           y3="3.51931"
                           yFract="0.78466351"
                           z3="7.76549"
                           zFract="0.35015031"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8029"
                           xFract="0.78731899"
                           y3="1.27155"
                           yFract="0.28350412"
                           z3="7.76376"
                           zFract="0.35007565"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09186"
                           xFract="0.78682232"
                           y3="3.51975"
                           yFract="0.78476161"
                           z3="7.92348"
                           zFract="0.35013233"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6799"
                           xFract="0.60656416"
                           y3="2.68495"
                           yFract="0.59863504"
                           z3="9.73665"
                           zFract="0.44109099"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33101"
                           xFract="0.94735526"
                           y3="4.23134"
                           yFract="0.94341734"
                           z3="8.86163"
                           zFract="0.3896017"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95049"
                           xFract="0.22155931"
                           y3="1.40036"
                           yFract="0.31222353"
                           z3="11.50206"
                           zFract="0.5343505"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96898"
                           xFract="0.30675248"
                           y3="0.66547"
                           yFract="0.14837284"
                           z3="11.45321"
                           zFract="0.53322124"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.177">
                  <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="1.05417"
                           xFract="0.13655685"
                           y3="0.60547"
                           yFract="0.13499527"
                           z3="5.35408"
                           zFract="0.24838966"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34663"
                           xFract="0.13599827"
                           y3="2.86032"
                           yFract="0.63773545"
                           z3="5.51258"
                           zFract="0.24836761"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64954"
                           xFract="0.63823401"
                           y3="0.60622"
                           yFract="0.13516249"
                           z3="5.51265"
                           zFract="0.24837594"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93022"
                           xFract="0.63692734"
                           y3="2.8473"
                           yFract="0.63483251"
                           z3="5.71976"
                           zFract="0.25070283"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22667"
                           xFract="0.28784947"
                           y3="1.28424"
                           yFract="0.28633348"
                           z3="7.4500"
                           zFract="0.34269454"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50442"
                           xFract="0.28661163"
                           y3="3.5196"
                           yFract="0.78472817"
                           z3="7.76514"
                           zFract="0.350133"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80304"
                           xFract="0.78738271"
                           y3="1.27122"
                           yFract="0.28343054"
                           z3="7.7637"
                           zFract="0.35007297"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0917"
                           xFract="0.78677695"
                           y3="3.51988"
                           yFract="0.7847906"
                           z3="7.92316"
                           zFract="0.35011749"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67971"
                           xFract="0.60649522"
                           y3="2.68524"
                           yFract="0.5986997"
                           z3="9.73688"
                           zFract="0.4411019"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33109"
                           xFract="0.94733297"
                           y3="4.23168"
                           yFract="0.94349315"
                           z3="8.86149"
                           zFract="0.3895943"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.9505"
                           xFract="0.2214213"
                           y3="1.40162"
                           yFract="0.31250446"
                           z3="11.50163"
                           zFract="0.53432809"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96904"
                           xFract="0.30665968"
                           y3="0.66641"
                           yFract="0.14858242"
                           z3="11.4525"
                           zFract="0.53318602"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.178">
                  <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="1.05306"
                           xFract="0.13639668"
                           y3="0.60498"
                           yFract="0.13488602"
                           z3="5.35445"
                           zFract="0.24841112"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34686"
                           xFract="0.13596722"
                           y3="2.8610"
                           yFract="0.63788706"
                           z3="5.51321"
                           zFract="0.24839552"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65064"
                           xFract="0.6385022"
                           y3="0.60572"
                           yFract="0.13505101"
                           z3="5.51307"
                           zFract="0.24839341"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92998"
                           xFract="0.636761"
                           y3="2.84838"
                           yFract="0.63507331"
                           z3="5.72042"
                           zFract="0.25073283"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22645"
                           xFract="0.28780028"
                           y3="1.2843"
                           yFract="0.28634685"
                           z3="7.44958"
                           zFract="0.34267527"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50463"
                           xFract="0.2865867"
                           y3="3.52019"
                           yFract="0.78485971"
                           z3="7.76442"
                           zFract="0.35009747"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80331"
                           xFract="0.78750932"
                           y3="1.27055"
                           yFract="0.28328116"
                           z3="7.76356"
                           zFract="0.35006671"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09138"
                           xFract="0.78668621"
                           y3="3.52014"
                           yFract="0.78484857"
                           z3="7.92251"
                           zFract="0.35008733"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67933"
                           xFract="0.60635845"
                           y3="2.68581"
                           yFract="0.59882679"
                           z3="9.73734"
                           zFract="0.44112373"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33124"
                           xFract="0.94728533"
                           y3="4.23237"
                           yFract="0.94364699"
                           z3="8.8612"
                           zFract="0.38957905"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.9505"
                           xFract="0.22114365"
                           y3="1.40412"
                           yFract="0.31306186"
                           z3="11.50077"
                           zFract="0.53428337"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96916"
                           xFract="0.30647409"
                           y3="0.66829"
                           yFract="0.14900159"
                           z3="11.45108"
                           zFract="0.53311558"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.179">
                  <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="1.05344"
                           xFract="0.13645237"
                           y3="0.60514"
                           yFract="0.1349217"
                           z3="5.35432"
                           zFract="0.24840363"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34678"
                           xFract="0.1359773"
                           y3="2.86077"
                           yFract="0.63783578"
                           z3="5.5130"
                           zFract="0.24838623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65027"
                           xFract="0.63841179"
                           y3="0.60589"
                           yFract="0.13508892"
                           z3="5.51293"
                           zFract="0.24838759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93006"
                           xFract="0.63681756"
                           y3="2.84801"
                           yFract="0.63499081"
                           z3="5.72019"
                           zFract="0.25072238"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22652"
                           xFract="0.28781603"
                           y3="1.28428"
                           yFract="0.28634239"
                           z3="7.44972"
                           zFract="0.34268171"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50456"
                           xFract="0.28659538"
                           y3="3.51999"
                           yFract="0.78481512"
                           z3="7.76467"
                           zFract="0.35010979"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80322"
                           xFract="0.78746748"
                           y3="1.27077"
                           yFract="0.28333021"
                           z3="7.76361"
                           zFract="0.35006896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09149"
                           xFract="0.78671747"
                           y3="3.52005"
                           yFract="0.7848285"
                           z3="7.92273"
                           zFract="0.35009754"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67946"
                           xFract="0.60640469"
                           y3="2.68562"
                           yFract="0.59878442"
                           z3="9.73719"
                           zFract="0.4411166"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33119"
                           xFract="0.94730121"
                           y3="4.23214"
                           yFract="0.94359571"
                           z3="8.8613"
                           zFract="0.38958429"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.9505"
                           xFract="0.22123805"
                           y3="1.40327"
                           yFract="0.31287234"
                           z3="11.50106"
                           zFract="0.53429846"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96912"
                           xFract="0.30653632"
                           y3="0.66766"
                           yFract="0.14886112"
                           z3="11.45156"
                           zFract="0.53313938"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.180">
                  <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="1.05322"
                           xFract="0.13641762"
                           y3="0.60507"
                           yFract="0.13490609"
                           z3="5.35438"
                           zFract="0.24840721"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34685"
                           xFract="0.13598194"
                           y3="2.86085"
                           yFract="0.63785361"
                           z3="5.51311"
                           zFract="0.24839108"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65051"
                           xFract="0.63846819"
                           y3="0.6058"
                           yFract="0.13506885"
                           z3="5.51301"
                           zFract="0.24839082"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93001"
                           xFract="0.63678123"
                           y3="2.84825"
                           yFract="0.63504432"
                           z3="5.72033"
                           zFract="0.25072872"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22651"
                           xFract="0.28781632"
                           y3="1.28426"
                           yFract="0.28633794"
                           z3="7.4496"
                           zFract="0.34267611"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50461"
                           xFract="0.28659616"
                           y3="3.52007"
                           yFract="0.78483296"
                           z3="7.76453"
                           zFract="0.35010291"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80327"
                           xFract="0.78748381"
                           y3="1.27071"
                           yFract="0.28331683"
                           z3="7.7636"
                           zFract="0.35006844"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0914"
                           xFract="0.78669896"
                           y3="3.52006"
                           yFract="0.78483073"
                           z3="7.92262"
                           zFract="0.35009259"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67936"
                           xFract="0.60637092"
                           y3="2.68575"
                           yFract="0.59881341"
                           z3="9.73726"
                           zFract="0.44111997"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33122"
                           xFract="0.94729369"
                           y3="4.23226"
                           yFract="0.94362247"
                           z3="8.86122"
                           zFract="0.38958023"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95051"
                           xFract="0.22122221"
                           y3="1.40343"
                           yFract="0.31290802"
                           z3="11.50086"
                           zFract="0.53428874"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96913"
                           xFract="0.30645496"
                           y3="0.66841"
                           yFract="0.14902834"
                           z3="11.45129"
                           zFract="0.53312537"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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.181">
                  <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="1.05305"
                           xFract="0.13639141"
                           y3="0.60501"
                           yFract="0.13489271"
                           z3="5.35442"
                           zFract="0.24840969"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34691"
                           xFract="0.13598688"
                           y3="2.86091"
                           yFract="0.63786699"
                           z3="5.51319"
                           zFract="0.24839458"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65071"
                           xFract="0.63851463"
                           y3="0.60573"
                           yFract="0.13505324"
                           z3="5.51308"
                           zFract="0.24839366"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92997"
                           xFract="0.6367524"
                           y3="2.84844"
                           yFract="0.63508669"
                           z3="5.72044"
                           zFract="0.25073371"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22649"
                           xFract="0.28781467"
                           y3="1.28424"
                           yFract="0.28633348"
                           z3="7.4495"
                           zFract="0.34267149"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50465"
                           xFract="0.28659612"
                           y3="3.52014"
                           yFract="0.78484857"
                           z3="7.76442"
                           zFract="0.35009749"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80332"
                           xFract="0.78749903"
                           y3="1.27066"
                           yFract="0.28330569"
                           z3="7.76359"
                           zFract="0.35006791"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09133"
                           xFract="0.78668432"
                           y3="3.52007"
                           yFract="0.78483296"
                           z3="7.92253"
                           zFract="0.35008853"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67929"
                           xFract="0.60634628"
                           y3="2.68585"
                           yFract="0.59883571"
                           z3="9.73732"
                           zFract="0.44112284"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33123"
                           xFract="0.94728451"
                           y3="4.23236"
                           yFract="0.94364476"
                           z3="8.86116"
                           zFract="0.3895772"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.95052"
                           xFract="0.22121082"
                           y3="1.40355"
                           yFract="0.31293477"
                           z3="11.50069"
                           zFract="0.53428049"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.96915"
                           xFract="0.30639108"
                           y3="0.66902"
                           yFract="0.14916435"
                           z3="11.45107"
                           zFract="0.53311392"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" 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>
            </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">-34.55915378</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-34.57040248</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-34.56290335</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4414</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4380465E-05</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="1.05305"
                        xFract="0.13639141"
                        y3="0.60501"
                        yFract="0.13489271"
                        z3="5.35442"
                        zFract="0.24840969"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34691"
                        xFract="0.13598688"
                        y3="2.86091"
                        yFract="0.63786699"
                        z3="5.51319"
                        zFract="0.24839458"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65071"
                        xFract="0.63851463"
                        y3="0.60573"
                        yFract="0.13505324"
                        z3="5.51308"
                        zFract="0.24839366"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92997"
                        xFract="0.6367524"
                        y3="2.84844"
                        yFract="0.63508669"
                        z3="5.72044"
                        zFract="0.25073371"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22649"
                        xFract="0.28781467"
                        y3="1.28424"
                        yFract="0.28633348"
                        z3="7.4495"
                        zFract="0.34267149"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50465"
                        xFract="0.28659612"
                        y3="3.52014"
                        yFract="0.78484857"
                        z3="7.76442"
                        zFract="0.35009749"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80332"
                        xFract="0.78749903"
                        y3="1.27066"
                        yFract="0.28330569"
                        z3="7.76359"
                        zFract="0.35006791"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09133"
                        xFract="0.78668432"
                        y3="3.52007"
                        yFract="0.78483296"
                        z3="7.92253"
                        zFract="0.35008853"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="4.67929"
                        xFract="0.60634628"
                        y3="2.68585"
                        yFract="0.59883571"
                        z3="9.73732"
                        zFract="0.44112284"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.33123"
                        xFract="0.94728451"
                        y3="4.23236"
                        yFract="0.94364476"
                        z3="8.86116"
                        zFract="0.3895772"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.95052"
                        xFract="0.22121082"
                        y3="1.40355"
                        yFract="0.31293477"
                        z3="11.50069"
                        zFract="0.53428049"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.96915"
                        xFract="0.30639108"
                        y3="0.66902"
                        yFract="0.14916435"
                        z3="11.45107"
                        zFract="0.53311392"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 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 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" 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>
         </module>
      </module>
   </module>
</module>
